2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid

C12H13F3O4S — CID 104571902

IUPAC2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-2-5-9(11(16)17)8-6-3-4-7-10(8)20(18,19)12(13,14)15/h3-4,6-7,9H,2,5H2,1H3,(H,16,17)
InChIKeyZEJJMCASPUBDQN-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid

2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid (PubChem CID 104571902) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
PubChem CID104571902
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-2-5-9(11(16)17)8-6-3-4-7-10(8)20(18,19)12(13,14)15/h3-4,6-7,9H,2,5H2,1H3,(H,16,17)
InChIKeyZEJJMCASPUBDQN-UHFFFAOYSA-N
XLogP2.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one
CID 63196973
2-[2-(cyclopropylsulfamoyl)phenyl]pentanoic acid
CID 104571930
2-(1-carboxybutyl)benzoic acid
CID 51041232
2-(2-phenylphenyl)pentanoic acid
CID 67565626
2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
CID 174893265
1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene
CID 63203651
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
CID 162153300
1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
CID 63198852

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid?
The IUPAC name of 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid (CID 104571902) is 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid is CCCC(C(=O)O)c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid?
The InChIKey is ZEJJMCASPUBDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-2-5-9(11(16)17)8-6-3-4-7-10(8)20(18,19)12(13,14)15/h3-4,6-7,9H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid?
2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid has a molecular weight of 310.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid is sourced from PubChem (CID 104571902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).