4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid

C13H7ClF2O2S — CID 63537040

IUPAC4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Sc2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C13H7ClF2O2S/c14-8-2-1-3-9(6-8)19-12-10(15)4-7(13(17)18)5-11(12)16/h1-6H,(H,17,18)
InChIKeyBIGHJNPCQSZSNU-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.47
Rot. Bonds3

About 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid

4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid (PubChem CID 63537040) has the molecular formula C13H7ClF2O2S and a molecular weight of 300.71 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
PubChem CID63537040
Molecular FormulaC13H7ClF2O2S
Molecular Weight300.71 g/mol
Exact Mass299.98
IUPAC Name4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Sc2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C13H7ClF2O2S/c14-8-2-1-3-9(6-8)19-12-10(15)4-7(13(17)18)5-11(12)16/h1-6H,(H,17,18)
InChIKeyBIGHJNPCQSZSNU-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic 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-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid
CID 63184862
N-[[4-(3-chlorophenyl)sulfanyl-3,5-difluorophenyl]methyl]ethanamine
CID 63807560
2-(3-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 63673346
4-(3-chloroanilino)-3,5-difluorobenzoic acid
CID 63184063
[4-(3-chlorophenyl)sulfanylphenyl]-phenylmethanone
CID 70168814
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
CID 114790147
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
N-[[4-(3-chlorophenyl)sulfanyl-3,5-difluorophenyl]methyl]cyclopropanamine
CID 63808973
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid (CID 63537040) is 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(Sc2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid?
The InChIKey is BIGHJNPCQSZSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2O2S/c14-8-2-1-3-9(6-8)19-12-10(15)4-7(13(17)18)5-11(12)16/h1-6H,(H,17,18).
What are the key properties of 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid?
4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid has a molecular weight of 300.71 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid is sourced from PubChem (CID 63537040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).