3-(3-chlorophenyl)sulfanylbenzoic acid

C13H9ClO2S — CID 15727819

IUPAC3-(3-chlorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C13H9ClO2S/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16/h1-8H,(H,15,16)
InChIKeyMWYJSRAKCHPKHA-UHFFFAOYSA-N
MW264.73 g/mol
LogP4.19
Rot. Bonds3

About 3-(3-chlorophenyl)sulfanylbenzoic acid

3-(3-chlorophenyl)sulfanylbenzoic acid (PubChem CID 15727819) has the molecular formula C13H9ClO2S and a molecular weight of 264.73 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanylbenzoic acid
PubChem CID15727819
Molecular FormulaC13H9ClO2S
Molecular Weight264.73 g/mol
Exact Mass264.00
IUPAC Name3-(3-chlorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C13H9ClO2S/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16/h1-8H,(H,15,16)
InChIKeyMWYJSRAKCHPKHA-UHFFFAOYSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-chlorophenyl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-chlorophenyl)sulfanylphenyl]-phenylmethanone
CID 70168814
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
CID 63537040
benzoic acid;3-chlorobenzoic acid
CID 162034638
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
CID 123636368
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
CID 18327463
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
3-ethanethioylsulfanylbenzoic acid
CID 22103911

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-(3-chlorophenyl)sulfanylbenzoic acid (CID 15727819) is 3-(3-chlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-(3-chlorophenyl)sulfanylbenzoic acid is O=C(O)c1cccc(Sc2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanylbenzoic acid?
The InChIKey is MWYJSRAKCHPKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO2S/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16/h1-8H,(H,15,16).
What are the key properties of 3-(3-chlorophenyl)sulfanylbenzoic acid?
3-(3-chlorophenyl)sulfanylbenzoic acid has a molecular weight of 264.73 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 15727819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).