ChemFOnt: Showing chemical card for (R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester (CFc000229034)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:25 UTC

Chemfont ID

CFc000229034

Molecule Identification

Common Name

(R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester

Definition

SOMAN belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Based on a literature review a significant number of articles have been published on SOMAN.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methylphosphonofluoridate, pinacolyl	MeSH
Pinacolyl methylphosphonofluoridate	MeSH
(R)-Methylphosphonofluoridate 1,2,2-trimethylpropyl ester	Generator

Chemical Formula

C₇H₁₆FO₂P

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.087194916

IUPAC Name

3,3-dimethylbutan-2-yl fluoro(methyl)phosphinate

Traditional Name

soman

CAS Registry Number

Not Available

SMILES

CC(OP(C)(F)=O)C(C)(C)C

InChI Identifier

InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3

InChI Key

GRXKLBBBQUKJJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid esters

Direct Parent

Phosphonic acid esters

Alternative Parents

Substituents

Phosphonic acid ester
Alkylphosphonofluoridic acid or ester derivatives
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphonic ester (CHEBI:9195 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.16 g/L	ALOGPS
logP	1.69	ALOGPS
logP	2.08	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.16 m³·mol⁻¹	ChemAxon
Polarizability	17.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249501

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00002958

Chemspider ID

7032

KEGG Compound ID

C07494

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7305

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester (CFc000229034)

MOL for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

3D MOL for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

3D SDF for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

3D-SDF for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

PDB for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

3D PDB for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

SMILES for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

INCHI for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

Structure for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)

3D Structure for CFc000229034 ((R)-Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester)