1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol

C16H24O3S — CID 14993931

IUPAC1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol
SMILESCC1CCCC(C)(C)C1(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-13-8-7-11-15(2,3)16(13,17)12-20(18,19)14-9-5-4-6-10-14/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3
InChIKeyVBPUOFWETFTRLN-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.04
Rot. Bonds3

About 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol

1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol (PubChem CID 14993931) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol
PubChem CID14993931
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol
SMILESCC1CCCC(C)(C)C1(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-13-8-7-11-15(2,3)16(13,17)12-20(18,19)14-9-5-4-6-10-14/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3
InChIKeyVBPUOFWETFTRLN-UHFFFAOYSA-N
XLogP3.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol?
The IUPAC name of 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol (CID 14993931) is 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol is CC1CCCC(C)(C)C1(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol?
The InChIKey is VBPUOFWETFTRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-13-8-7-11-15(2,3)16(13,17)12-20(18,19)14-9-5-4-6-10-14/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3.
What are the key properties of 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol?
1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol has a molecular weight of 296.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol is sourced from PubChem (CID 14993931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).