(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

C21H34O3S — CID 70302201

IUPAC(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
SMILESCCC[C@H](O)C[C@@H](C1C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O3S/c1-5-10-17(22)15-19(20-16(2)11-9-14-21(20,3)4)25(23,24)18-12-7-6-8-13-18/h6-8,12-13,16-17,19-20,22H,5,9-11,14-15H2,1-4H3/t16?,17-,19-,20?/m0/s1
InChIKeyQAGOALDDWFGOMU-HECZYDGTSA-N
MW366.57 g/mol
LogP4.84
Rot. Bonds7

About (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol (PubChem CID 70302201) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol.

Molecular Properties

Compound Name(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
PubChem CID70302201
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
SMILESCCC[C@H](O)C[C@@H](C1C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O3S/c1-5-10-17(22)15-19(20-16(2)11-9-14-21(20,3)4)25(23,24)18-12-7-6-8-13-18/h6-8,12-13,16-17,19-20,22H,5,9-11,14-15H2,1-4H3/t16?,17-,19-,20?/m0/s1
InChIKeyQAGOALDDWFGOMU-HECZYDGTSA-N
XLogP4.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
The IUPAC name of (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol (CID 70302201) is (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol.
What is the SMILES notation for (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
The canonical SMILES for (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol is CCC[C@H](O)C[C@@H](C1C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
The InChIKey is QAGOALDDWFGOMU-HECZYDGTSA-N. The full InChI is InChI=1S/C21H34O3S/c1-5-10-17(22)15-19(20-16(2)11-9-14-21(20,3)4)25(23,24)18-12-7-6-8-13-18/h6-8,12-13,16-17,19-20,22H,5,9-11,14-15H2,1-4H3/t16?,17-,19-,20?/m0/s1.
What are the key properties of (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol has a molecular weight of 366.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol is sourced from PubChem (CID 70302201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).