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

C14H22O3S — CID 15441583

IUPAC(2S,3S)-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-AAEUAGOBSA-N
MW270.39 g/mol
LogP2.65
Rot. Bonds4

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

(2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol (PubChem CID 15441583) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol
PubChem CID15441583
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name(2S,3S)-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-AAEUAGOBSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
The IUPAC name of (2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol (CID 15441583) is (2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol.
What is the SMILES notation for (2S,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
The canonical SMILES for (2S,3S)-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,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
The InChIKey is YUEMDVUHKPLUIC-AAEUAGOBSA-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,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol?
(2S,3S)-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,3S)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 15441583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).