4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid

C11H11ClF2O3S — CID 125497078

IUPAC4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
SMILESCC[S@](=O)c1c(C(F)(F)Cl)ccc(C(=O)O)c1C
InChIInChI=1S/C11H11ClF2O3S/c1-3-18(17)9-6(2)7(10(15)16)4-5-8(9)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)/t18-/m0/s1
InChIKeyUKRMMTGWCRUPIL-SFHVURJKSA-N
MW296.72 g/mol
LogP3.11
Rot. Bonds4

About 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid

4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid (PubChem CID 125497078) has the molecular formula C11H11ClF2O3S and a molecular weight of 296.72 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
PubChem CID125497078
Molecular FormulaC11H11ClF2O3S
Molecular Weight296.72 g/mol
Exact Mass296.01
IUPAC Name4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
SMILESCC[S@](=O)c1c(C(F)(F)Cl)ccc(C(=O)O)c1C
InChIInChI=1S/C11H11ClF2O3S/c1-3-18(17)9-6(2)7(10(15)16)4-5-8(9)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)/t18-/m0/s1
InChIKeyUKRMMTGWCRUPIL-SFHVURJKSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
2,3-dimethylterephthalic acid
CID 158313107

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid?
The IUPAC name of 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid (CID 125497078) is 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid is CC[S@](=O)c1c(C(F)(F)Cl)ccc(C(=O)O)c1C.
What is the InChIKey of 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid?
The InChIKey is UKRMMTGWCRUPIL-SFHVURJKSA-N. The full InChI is InChI=1S/C11H11ClF2O3S/c1-3-18(17)9-6(2)7(10(15)16)4-5-8(9)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)/t18-/m0/s1.
What are the key properties of 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid?
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid has a molecular weight of 296.72 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid is sourced from PubChem (CID 125497078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).