2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol

C18H28O5S — CID 11142843

IUPAC2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol
SMILESCOC(CC(C)(O)C1(S(=O)(=O)c2ccccc2)CCCCC1)OC
InChIInChI=1S/C18H28O5S/c1-17(19,14-16(22-2)23-3)18(12-8-5-9-13-18)24(20,21)15-10-6-4-7-11-15/h4,6-7,10-11,16,19H,5,8-9,12-14H2,1-3H3
InChIKeyPKTDBKJVRFIMFZ-UHFFFAOYSA-N
MW356.48 g/mol
LogP2.92
Rot. Bonds7

About 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol

2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol (PubChem CID 11142843) has the molecular formula C18H28O5S and a molecular weight of 356.48 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol
PubChem CID11142843
Molecular FormulaC18H28O5S
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Name2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol
SMILESCOC(CC(C)(O)C1(S(=O)(=O)c2ccccc2)CCCCC1)OC
InChIInChI=1S/C18H28O5S/c1-17(19,14-16(22-2)23-3)18(12-8-5-9-13-18)24(20,21)15-10-6-4-7-11-15/h4,6-7,10-11,16,19H,5,8-9,12-14H2,1-3H3
InChIKeyPKTDBKJVRFIMFZ-UHFFFAOYSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-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

1-[5-(2,2-Dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
CID 11132409
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
1-[2-(3-Fluorophenyl)sulfonylpropan-2-yl]cyclohexan-1-ol
CID 122496687
1-[(Benzenesulfonyl)(methoxy)methyl]cyclohexan-1-ol
CID 13215962
1-[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]cyclohexan-1-ol
CID 134982684
[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene
CID 138972303
[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene
CID 138972304
[1-(Benzenesulfonyl)-2,2-dimethoxyethyl]benzene
CID 162398192
[2-(4-Methylphenyl)sulfonyl-2-(4-propan-2-ylcyclohexyl)ethoxy]methanediol
CID 88171503
1-(2,2-Dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene
CID 139670651
4-[2-[2-(3-Hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol
CID 150908554

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol?
The IUPAC name of 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol (CID 11142843) is 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol.
What is the SMILES notation for 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol?
The canonical SMILES for 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol is COC(CC(C)(O)C1(S(=O)(=O)c2ccccc2)CCCCC1)OC.
What is the InChIKey of 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol?
The InChIKey is PKTDBKJVRFIMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5S/c1-17(19,14-16(22-2)23-3)18(12-8-5-9-13-18)24(20,21)15-10-6-4-7-11-15/h4,6-7,10-11,16,19H,5,8-9,12-14H2,1-3H3.
What are the key properties of 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol?
2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol has a molecular weight of 356.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol is sourced from PubChem (CID 11142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).