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

C13H15ClF2O3S — CID 125497008

IUPAC4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)Cl)c1[S@@](=O)C(C)C
InChIInChI=1S/C13H15ClF2O3S/c1-4-8-9(12(17)18)5-6-10(13(14,15)16)11(8)20(19)7(2)3/h5-7H,4H2,1-3H3,(H,17,18)/t20-/m0/s1
InChIKeyQUTULWZBIIIQQL-FQEVSTJZSA-N
MW324.78 g/mol
LogP3.75
Rot. Bonds5

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

4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid (PubChem CID 125497008) 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)-propan-2-ylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
PubChem CID125497008
Molecular FormulaC13H15ClF2O3S
Molecular Weight324.78 g/mol
Exact Mass324.04
IUPAC Name4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)Cl)c1[S@@](=O)C(C)C
InChIInChI=1S/C13H15ClF2O3S/c1-4-8-9(12(17)18)5-6-10(13(14,15)16)11(8)20(19)7(2)3/h5-7H,4H2,1-3H3,(H,17,18)/t20-/m0/s1
InChIKeyQUTULWZBIIIQQL-FQEVSTJZSA-N
XLogP3.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
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
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid?
The IUPAC name of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid (CID 125497008) is 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid?
The canonical SMILES for 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid is CCc1c(C(=O)O)ccc(C(F)(F)Cl)c1[S@@](=O)C(C)C.
What is the InChIKey of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid?
The InChIKey is QUTULWZBIIIQQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C13H15ClF2O3S/c1-4-8-9(12(17)18)5-6-10(13(14,15)16)11(8)20(19)7(2)3/h5-7H,4H2,1-3H3,(H,17,18)/t20-/m0/s1.
What are the key properties of 4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid?
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid has a molecular weight of 324.78 g/mol, XLogP of 3.75, 5 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)-propan-2-ylsulfinyl]benzoic acid is sourced from PubChem (CID 125497008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).