3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C12H11F5O3S — CID 125496893

IUPAC3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCC[S@](=O)c1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C12H11F5O3S/c1-3-21(20)9-6(2)7(10(18)19)4-5-8(9)11(13,14)12(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)/t21-/m0/s1
InChIKeyNGZXRRIMDUVLHG-NRFANRHFSA-N
MW330.27 g/mol
LogP3.47
Rot. Bonds4

About 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 125496893) has the molecular formula C12H11F5O3S and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID125496893
Molecular FormulaC12H11F5O3S
Molecular Weight330.27 g/mol
Exact Mass330.03
IUPAC Name3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCC[S@](=O)c1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C12H11F5O3S/c1-3-21(20)9-6(2)7(10(18)19)4-5-8(9)11(13,14)12(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)/t21-/m0/s1
InChIKeyNGZXRRIMDUVLHG-NRFANRHFSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661432
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
2,3-dimethylterephthalic acid
CID 158313107
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 125496893) is 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is CC[S@](=O)c1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is NGZXRRIMDUVLHG-NRFANRHFSA-N. The full InChI is InChI=1S/C12H11F5O3S/c1-3-21(20)9-6(2)7(10(18)19)4-5-8(9)11(13,14)12(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)/t21-/m0/s1.
What are the key properties of 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 330.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 125496893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).