2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C15H17F5O4S — CID 125497241

IUPAC2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1S(=O)(=O)CC(C)C
InChIInChI=1S/C15H17F5O4S/c1-4-9-10(13(21)22)5-6-11(14(16,17)15(18,19)20)12(9)25(23,24)7-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,21,22)
InChIKeyXFUMXQRYHQPQNE-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.03
Rot. Bonds6

About 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 125497241) has the molecular formula C15H17F5O4S and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID125497241
Molecular FormulaC15H17F5O4S
Molecular Weight388.35 g/mol
Exact Mass388.08
IUPAC Name2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1S(=O)(=O)CC(C)C
InChIInChI=1S/C15H17F5O4S/c1-4-9-10(13(21)22)5-6-11(14(16,17)15(18,19)20)12(9)25(23,24)7-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,21,22)
InChIKeyXFUMXQRYHQPQNE-UHFFFAOYSA-N
XLogP4.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858
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
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-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497269
2,4-diethyl-3-methylsulfonylbenzoic acid
CID 125468470
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 125497241) is 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is CCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1S(=O)(=O)CC(C)C.
What is the InChIKey of 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is XFUMXQRYHQPQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5O4S/c1-4-9-10(13(21)22)5-6-11(14(16,17)15(18,19)20)12(9)25(23,24)7-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,21,22).
What are the key properties of 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 388.35 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 125497241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).