ChemFOnt: Showing chemical card for {[1,1'-biphenyl]-3-yl}oxidanesulfonic acid (CFc000155286)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:36 UTC

Chemfont ID

CFc000155286

Molecule Identification

Common Name

{[1,1'-biphenyl]-3-yl}oxidanesulfonic acid

Definition

(1,1'-Biphenyl)-3-ol, hydrogen sulfate belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on (1,1'-Biphenyl)-3-ol, hydrogen sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1,1'-Biphenyl)-3-ol, hydrogen sulfuric acid	Generator
(1,1'-Biphenyl)-3-ol, hydrogen sulphate	Generator
(1,1'-Biphenyl)-3-ol, hydrogen sulphuric acid	Generator
{[1,1'-biphenyl]-3-yl}oxidanesulfonate	Generator
{[1,1'-biphenyl]-3-yl}oxidanesulphonate	Generator
{[1,1'-biphenyl]-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₂H₁₀O₄S

Average Molecular Weight

250.27

Monoisotopic Molecular Weight

250.029979976

IUPAC Name

{[1,1'-biphenyl]-3-yl}oxidanesulfonic acid

Traditional Name

[1,1'-biphenyl]-3-yloxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1=CC=CC(=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H10O4S/c13-17(14,15)16-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,13,14,15)

InChI Key

BVRXABCIUCIBAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenylsulfate
Arylsulfate
Phenoxy compound
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.085 g/L	ALOGPS
logP	1.03	ALOGPS
logP	2.84	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.17 m³·mol⁻¹	ChemAxon
Polarizability	24.15 Å³	ChemAxon
Number of Rings	2	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

HMDB0174878

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

136823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155317

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[1,1'-biphenyl]-3-yl}oxidanesulfonic acid (CFc000155286)

MOL for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

3D MOL for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

3D SDF for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

PDB for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

3D PDB for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

SMILES for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

INCHI for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

Structure for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)

3D Structure for CFc000155286 ({[1,1'-biphenyl]-3-yl}oxidanesulfonic acid)