4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid

C9H7ClF2O3S — CID 142726852

IUPAC4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid
SMILESCSc1c(C(F)(F)Cl)ccc(C(=O)O)c1O
InChIInChI=1S/C9H7ClF2O3S/c1-16-7-5(9(10,11)12)3-2-4(6(7)13)8(14)15/h2-3,13H,1H3,(H,14,15)
InChIKeyCVSJSVRABQTBLS-UHFFFAOYSA-N
MW268.67 g/mol
LogP3.10
Rot. Bonds3

About 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid

4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid (PubChem CID 142726852) has the molecular formula C9H7ClF2O3S and a molecular weight of 268.67 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid
PubChem CID142726852
Molecular FormulaC9H7ClF2O3S
Molecular Weight268.67 g/mol
Exact Mass267.98
IUPAC Name4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid
SMILESCSc1c(C(F)(F)Cl)ccc(C(=O)O)c1O
InChIInChI=1S/C9H7ClF2O3S/c1-16-7-5(9(10,11)12)3-2-4(6(7)13)8(14)15/h2-3,13H,1H3,(H,14,15)
InChIKeyCVSJSVRABQTBLS-UHFFFAOYSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate
CID 150530848
2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661432
2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
CID 134639205
4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
2,4-dichloro-3-methylsulfanylbenzoic acid
CID 151077438
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
sodium;2,3-dihydroxyterephthalic acid;hydride
CID 175464540
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid?
The IUPAC name of 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid (CID 142726852) is 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid is CSc1c(C(F)(F)Cl)ccc(C(=O)O)c1O.
What is the InChIKey of 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid?
The InChIKey is CVSJSVRABQTBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O3S/c1-16-7-5(9(10,11)12)3-2-4(6(7)13)8(14)15/h2-3,13H,1H3,(H,14,15).
What are the key properties of 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid?
4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid has a molecular weight of 268.67 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 142726852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).