3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

C13H11F7O3S — CID 138396404

IUPAC3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCS(=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C13H11F7O3S/c1-3-24(23)9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyZGWWTUUDEMTZJF-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.11
Rot. Bonds4

About 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (PubChem CID 138396404) has the molecular formula C13H11F7O3S and a molecular weight of 380.28 g/mol. Its IUPAC name is 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
PubChem CID138396404
Molecular FormulaC13H11F7O3S
Molecular Weight380.28 g/mol
Exact Mass380.03
IUPAC Name3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCS(=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C13H11F7O3S/c1-3-24(23)9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyZGWWTUUDEMTZJF-UHFFFAOYSA-N
XLogP4.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
CID 125496669
3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497085
3-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497269
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

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (CID 138396404) is 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is CCS(=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The InChIKey is ZGWWTUUDEMTZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7O3S/c1-3-24(23)9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22).
What are the key properties of 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid has a molecular weight of 380.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 138396404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).