ChemFOnt: Showing chemical card for 2-(sulfooxy)octadecanimidic acid (CFc000151435)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:37 UTC

Chemfont ID

CFc000151435

Molecule Identification

Common Name

2-(sulfooxy)octadecanimidic acid

Definition

2-(sulfooxy)octadecanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Sulfooxy)octadecanimidate	Generator
2-(Sulphooxy)octadecanimidate	Generator
2-(Sulphooxy)octadecanimidic acid	Generator

Chemical Formula

C₁₈H₃₇NO₅S

Average Molecular Weight

379.56

Monoisotopic Molecular Weight

379.239244469

IUPAC Name

2-(sulfooxy)octadecanimidic acid

Traditional Name

2-(sulfooxy)octadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(OS(O)(=O)=O)C(O)=N

InChI Identifier

InChI=1S/C18H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24-25(21,22)23/h17H,2-16H2,1H3,(H2,19,20)(H,21,22,23)

InChI Key

IUHFYKCUSFNIGP-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.41	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	12.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.68 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	110.53 m³·mol⁻¹	ChemAxon
Polarizability	44.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0171027

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(sulfooxy)octadecanimidic acid (CFc000151435)

MOL for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

3D MOL for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

3D SDF for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

3D-SDF for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

PDB for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

3D PDB for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

SMILES for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

INCHI for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

Structure for CFc000151435 (2-(sulfooxy)octadecanimidic acid)

3D Structure for CFc000151435 (2-(sulfooxy)octadecanimidic acid)