(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol

C13H20O3S — CID 100987335

IUPAC(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
SMILESCC(C)C[C@@H]([C@@H](C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-10(2)9-13(11(3)14)17(15,16)12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyWGSCFGNCAMCPPJ-YPMHNXCESA-N
MW256.37 g/mol
LogP2.26
Rot. Bonds5

About (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol

(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol (PubChem CID 100987335) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
PubChem CID100987335
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
SMILESCC(C)C[C@@H]([C@@H](C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-10(2)9-13(11(3)14)17(15,16)12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyWGSCFGNCAMCPPJ-YPMHNXCESA-N
XLogP2.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid
CID 135330971
(1R,2R)-2-(benzenesulfonyl)-4,4-dimethyl-1-phenylpentan-1-ol
CID 101087934
benzenesulfonyl(phenyl)methanol
CID 174895803
1-bromoethylsulfonylbenzene
CID 13411545
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol?
The IUPAC name of (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol (CID 100987335) is (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol.
What is the SMILES notation for (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol?
The canonical SMILES for (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol is CC(C)C[C@@H]([C@@H](C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol?
The InChIKey is WGSCFGNCAMCPPJ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H20O3S/c1-10(2)9-13(11(3)14)17(15,16)12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol?
(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol has a molecular weight of 256.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol is sourced from PubChem (CID 100987335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).