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

C14H22O3S — CID 11119160

IUPAC(2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol
SMILESC[C@H](O)[C@@H](CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-11(15)13(10-14(2,3)4)18(16,17)12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyYUEMDVUHKPLUIC-WCQYABFASA-N
MW270.39 g/mol
LogP2.65
Rot. Bonds4

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

(2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol (PubChem CID 11119160) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol
PubChem CID11119160
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name(2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol
SMILESC[C@H](O)[C@@H](CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-11(15)13(10-14(2,3)4)18(16,17)12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyYUEMDVUHKPLUIC-WCQYABFASA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Phenylsulfonyl)ethanol
CID 30202
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
1-(Benzenesulfonyl)propan-2-ol
CID 547258
(1S,4S)-3-(benzenesulfonyl)-4-methylcyclohept-2-en-1-ol
CID 10038565
1-(Phenylsulfinyl)propan-2-ol
CID 12619450
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
CID 14291993
3-(Benzenesulfonyl)cyclobutan-1-ol
CID 12442438
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
Thiophene-3-ol, tetrahydro-4-(phenylsulfonyl)-, 1,1-dioxide
CID 2829780

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
The IUPAC name of (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol (CID 11119160) is (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol.
What is the SMILES notation for (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
The canonical SMILES for (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol is C[C@H](O)[C@@H](CC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
The InChIKey is YUEMDVUHKPLUIC-WCQYABFASA-N. The full InChI is InChI=1S/C14H22O3S/c1-11(15)13(10-14(2,3)4)18(16,17)12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
(2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol has a molecular weight of 270.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 11119160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).