4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid

C13H7ClF2O2S — CID 63083044

IUPAC4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H7ClF2O2S/c14-7-1-3-9(13(17)18)12(5-7)19-8-2-4-10(15)11(16)6-8/h1-6H,(H,17,18)
InChIKeyDBLVCFQNXYQTLC-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.47
Rot. Bonds3

About 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid

4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid (PubChem CID 63083044) has the molecular formula C13H7ClF2O2S and a molecular weight of 300.71 g/mol. Its IUPAC name is 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
PubChem CID63083044
Molecular FormulaC13H7ClF2O2S
Molecular Weight300.71 g/mol
Exact Mass299.98
IUPAC Name4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H7ClF2O2S/c14-7-1-3-9(13(17)18)12(5-7)19-8-2-4-10(15)11(16)6-8/h1-6H,(H,17,18)
InChIKeyDBLVCFQNXYQTLC-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

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Related Compounds

2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 69044270
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzenecarboximidamide
CID 55180228
4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
CID 113315968
4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63083040
2-(3-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 63673346
4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
CID 11221543
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid (CID 63083044) is 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Cl)cc1Sc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid?
The InChIKey is DBLVCFQNXYQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2O2S/c14-7-1-3-9(13(17)18)12(5-7)19-8-2-4-10(15)11(16)6-8/h1-6H,(H,17,18).
What are the key properties of 4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid?
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic 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-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63083044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).