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

C12H14F3NO3S — CID 167066568

IUPAC4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid
SMILESCc1ccc(S(=O)N(C)C(CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C12H14F3NO3S/c1-8-3-5-9(6-4-8)20(19)16(2)10(11(17)18)7-12(13,14)15/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyQRCHIUSYVNAZKE-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.36
Rot. Bonds5

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

4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid (PubChem CID 167066568) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid
PubChem CID167066568
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid
SMILESCc1ccc(S(=O)N(C)C(CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C12H14F3NO3S/c1-8-3-5-9(6-4-8)20(19)16(2)10(11(17)18)7-12(13,14)15/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyQRCHIUSYVNAZKE-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid (CID 167066568) is 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid is Cc1ccc(S(=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)sulfinylamino]butanoic acid?
The InChIKey is QRCHIUSYVNAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-8-3-5-9(6-4-8)20(19)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)sulfinylamino]butanoic acid?
4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid has a molecular weight of 309.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-[methyl-(4-methylphenyl)sulfinylamino]butanoic acid is sourced from PubChem (CID 167066568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).