4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid

C13H15ClF2O3S — CID 125497283

IUPAC4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
SMILESCCC[S@](=O)c1c(C(F)(F)Cl)ccc(C(=O)O)c1CC
InChIInChI=1S/C13H15ClF2O3S/c1-3-7-20(19)11-8(4-2)9(12(17)18)5-6-10(11)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,18)/t20-/m0/s1
InChIKeyZHPWSQMCIZPHGU-FQEVSTJZSA-N
MW324.78 g/mol
LogP3.75
Rot. Bonds6

About 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid

4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid (PubChem CID 125497283) has the molecular formula C13H15ClF2O3S and a molecular weight of 324.78 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
PubChem CID125497283
Molecular FormulaC13H15ClF2O3S
Molecular Weight324.78 g/mol
Exact Mass324.04
IUPAC Name4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
SMILESCCC[S@](=O)c1c(C(F)(F)Cl)ccc(C(=O)O)c1CC
InChIInChI=1S/C13H15ClF2O3S/c1-3-7-20(19)11-8(4-2)9(12(17)18)5-6-10(11)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,18)/t20-/m0/s1
InChIKeyZHPWSQMCIZPHGU-FQEVSTJZSA-N
XLogP3.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 53.75
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

2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
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-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
CID 125496790
3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
CID 125496669
2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid
CID 125468406
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid?
The IUPAC name of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid (CID 125497283) is 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid?
The canonical SMILES for 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid is CCC[S@](=O)c1c(C(F)(F)Cl)ccc(C(=O)O)c1CC.
What is the InChIKey of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid?
The InChIKey is ZHPWSQMCIZPHGU-FQEVSTJZSA-N. The full InChI is InChI=1S/C13H15ClF2O3S/c1-3-7-20(19)11-8(4-2)9(12(17)18)5-6-10(11)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,18)/t20-/m0/s1.
What are the key properties of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid?
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid has a molecular weight of 324.78 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid is sourced from PubChem (CID 125497283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).