(2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid

C20H18F6O5S — CID 91287896

IUPAC(2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CS(=O)(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6O5S/c1-12(18(27)31-10-13-5-3-2-4-6-13)17(11-32(28,29)30)14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h2-9,12,17H,10-11H2,1H3,(H,28,29,30)/t12-,17-/m0/s1
InChIKeyXIYXUVNIVPHRJF-SJCJKPOMSA-N
MW484.41 g/mol
LogP5.08
Rot. Bonds7

About (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid

(2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid (PubChem CID 91287896) has the molecular formula C20H18F6O5S and a molecular weight of 484.41 g/mol. Its IUPAC name is (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
PubChem CID91287896
Molecular FormulaC20H18F6O5S
Molecular Weight484.41 g/mol
Exact Mass484.08
IUPAC Name(2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CS(=O)(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6O5S/c1-12(18(27)31-10-13-5-3-2-4-6-13)17(11-32(28,29)30)14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h2-9,12,17H,10-11H2,1H3,(H,28,29,30)/t12-,17-/m0/s1
InChIKeyXIYXUVNIVPHRJF-SJCJKPOMSA-N
XLogP5.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid (CID 91287896) is (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid is C[C@H](C(=O)OCc1ccccc1)[C@H](CS(=O)(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The InChIKey is XIYXUVNIVPHRJF-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H18F6O5S/c1-12(18(27)31-10-13-5-3-2-4-6-13)17(11-32(28,29)30)14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h2-9,12,17H,10-11H2,1H3,(H,28,29,30)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
(2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid has a molecular weight of 484.41 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid is sourced from PubChem (CID 91287896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).