2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C12H11F5O3S — CID 125497091

IUPAC2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@@](C)=O
InChIInChI=1S/C12H11F5O3S/c1-3-6-7(10(18)19)4-5-8(9(6)21(2)20)11(13,14)12(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)/t21-/m1/s1
InChIKeyVADHKDISGQULBU-OAQYLSRUSA-N
MW330.27 g/mol
LogP3.34
Rot. Bonds4

About 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 125497091) has the molecular formula C12H11F5O3S and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID125497091
Molecular FormulaC12H11F5O3S
Molecular Weight330.27 g/mol
Exact Mass330.03
IUPAC Name2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@@](C)=O
InChIInChI=1S/C12H11F5O3S/c1-3-6-7(10(18)19)4-5-8(9(6)21(2)20)11(13,14)12(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)/t21-/m1/s1
InChIKeyVADHKDISGQULBU-OAQYLSRUSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid with MolForge

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Related Compounds

3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
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
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-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
CID 125496790
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 125497091) is 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is CCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@@](C)=O.
What is the InChIKey of 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is VADHKDISGQULBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C12H11F5O3S/c1-3-6-7(10(18)19)4-5-8(9(6)21(2)20)11(13,14)12(15,16)17/h4-5H,3H2,1-2H3,(H,18,19)/t21-/m1/s1.
What are the key properties of 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 330.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 125497091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).