4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid

C12H14F3NO4S — CID 90423967

IUPAC4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C12H14F3NO4S/c1-8-3-5-9(6-4-8)21(19,20)16(2)10(11(17)18)7-12(13,14)15/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyLXBPUPWQDVIJSW-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.02
Rot. Bonds5

About 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid

4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 90423967) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID90423967
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C12H14F3NO4S/c1-8-3-5-9(6-4-8)21(19,20)16(2)10(11(17)18)7-12(13,14)15/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyLXBPUPWQDVIJSW-UHFFFAOYSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid (CID 90423967) is 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(C)C(CC(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is LXBPUPWQDVIJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-8-3-5-9(6-4-8)21(19,20)16(2)10(11(17)18)7-12(13,14)15/h3-6,10H,7H2,1-2H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid?
4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 90423967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).