3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid

C14H10Cl2O2S — CID 103290020

IUPAC3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyVLFQZHCLRBMXGV-UHFFFAOYSA-N
MW313.21 g/mol
LogP4.98
Rot. Bonds4

About 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid

3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid (PubChem CID 103290020) has the molecular formula C14H10Cl2O2S and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
PubChem CID103290020
Molecular FormulaC14H10Cl2O2S
Molecular Weight313.21 g/mol
Exact Mass311.98
IUPAC Name3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyVLFQZHCLRBMXGV-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic 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

3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-chloro-4-(2-methoxyethylsulfanyl)benzoic acid
CID 63089662
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
CID 63514209
2-[3-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]ethanamine
CID 103290890
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
CID 63514701
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]methanol
CID 103290841
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid (CID 103290020) is 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCc2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is VLFQZHCLRBMXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2S/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8H2,(H,17,18).
What are the key properties of 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid?
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 313.21 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 103290020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).