(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol

C17H17F3O4S — CID 57137960

IUPAC(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol
SMILESC[C@](O)(C(O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H17F3O4S/c1-16(22,17(18,19)20)15(21)11-12-7-9-14(10-8-12)25(23,24)13-5-3-2-4-6-13/h2-10,15,21-22H,11H2,1H3/t15?,16-/m0/s1
InChIKeyXPWCGFPIUKPHMW-LYKKTTPLSA-N
MW374.38 g/mol
LogP2.74
Rot. Bonds5

About (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol

(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol (PubChem CID 57137960) has the molecular formula C17H17F3O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol.

Molecular Properties

Compound Name(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol
PubChem CID57137960
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol
SMILESC[C@](O)(C(O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H17F3O4S/c1-16(22,17(18,19)20)15(21)11-12-7-9-14(10-8-12)25(23,24)13-5-3-2-4-6-13/h2-10,15,21-22H,11H2,1H3/t15?,16-/m0/s1
InChIKeyXPWCGFPIUKPHMW-LYKKTTPLSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol 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)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol?
The IUPAC name of (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol (CID 57137960) is (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol.
What is the SMILES notation for (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol?
The canonical SMILES for (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol is C[C@](O)(C(O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol?
The InChIKey is XPWCGFPIUKPHMW-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-16(22,17(18,19)20)15(21)11-12-7-9-14(10-8-12)25(23,24)13-5-3-2-4-6-13/h2-10,15,21-22H,11H2,1H3/t15?,16-/m0/s1.
What are the key properties of (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol?
(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol has a molecular weight of 374.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol is sourced from PubChem (CID 57137960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).