3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid

C12H13F3O4S — CID 58198644

IUPAC3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-7(2)10(11(16)17)20(18,19)9-5-3-8(4-6-9)12(13,14)15/h3-7,10H,1-2H3,(H,16,17)
InChIKeySXVOWHAQFBRWKC-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.59
Rot. Bonds4

About 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid

3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid (PubChem CID 58198644) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid
PubChem CID58198644
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-7(2)10(11(16)17)20(18,19)9-5-3-8(4-6-9)12(13,14)15/h3-7,10H,1-2H3,(H,16,17)
InChIKeySXVOWHAQFBRWKC-UHFFFAOYSA-N
XLogP2.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid (CID 58198644) is 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The InChIKey is SXVOWHAQFBRWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-7(2)10(11(16)17)20(18,19)9-5-3-8(4-6-9)12(13,14)15/h3-7,10H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid has a molecular weight of 310.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 58198644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).