2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid

C14H8ClFO4S — CID 69044270

IUPAC2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H8ClFO4S/c15-7-1-3-9(13(17)18)12(5-7)21-11-4-2-8(16)6-10(11)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyQGLSBMDTAYDHMF-UHFFFAOYSA-N
MW326.73 g/mol
LogP4.03
Rot. Bonds4

About 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid

2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid (PubChem CID 69044270) has the molecular formula C14H8ClFO4S and a molecular weight of 326.73 g/mol. Its IUPAC name is 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
PubChem CID69044270
Molecular FormulaC14H8ClFO4S
Molecular Weight326.73 g/mol
Exact Mass325.98
IUPAC Name2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H8ClFO4S/c15-7-1-3-9(13(17)18)12(5-7)21-11-4-2-8(16)6-10(11)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyQGLSBMDTAYDHMF-UHFFFAOYSA-N
XLogP4.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 63673346
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
CID 63083044
2-(2,5-dichlorophenyl)sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 1201721
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid
CID 10361242
4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63083040

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid (CID 69044270) is 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid is O=C(O)c1ccc(Cl)cc1Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid?
The InChIKey is QGLSBMDTAYDHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFO4S/c15-7-1-3-9(13(17)18)12(5-7)21-11-4-2-8(16)6-10(11)14(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid?
2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid has a molecular weight of 326.73 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 69044270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).