3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one

C18H26O6S — CID 134983535

IUPAC3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
SMILESCOC(CC(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C18H26O6S/c1-22-18(23-2,24-3)13-17(14-8-7-9-15(19)12-14)25(20,21)16-10-5-4-6-11-16/h4-6,10-11,14,17H,7-9,12-13H2,1-3H3
InChIKeyGMGQTJLNOTVSSC-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.57
Rot. Bonds8

About 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one

3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one (PubChem CID 134983535) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
PubChem CID134983535
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
SMILESCOC(CC(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C18H26O6S/c1-22-18(23-2,24-3)13-17(14-8-7-9-15(19)12-14)25(20,21)16-10-5-4-6-11-16/h4-6,10-11,14,17H,7-9,12-13H2,1-3H3
InChIKeyGMGQTJLNOTVSSC-UHFFFAOYSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Cyclohexanone, 2-[2,2-bis(phenylsulfonyl)ethyl]-
CID 555540
2-(Benzenesulfonyl)-4-methylcyclohexan-1-one
CID 134994916
2-(Benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one
CID 11781808
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
2-(Benzenesulfonyl)-1-cyclohexylethanone
CID 13979946
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
4-(Benzenesulfonylmethyl)cyclohexan-1-one
CID 22633632
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266812

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one?
The IUPAC name of 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one (CID 134983535) is 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one?
The canonical SMILES for 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one is COC(CC(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1)(OC)OC.
What is the InChIKey of 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one?
The InChIKey is GMGQTJLNOTVSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S/c1-22-18(23-2,24-3)13-17(14-8-7-9-15(19)12-14)25(20,21)16-10-5-4-6-11-16/h4-6,10-11,14,17H,7-9,12-13H2,1-3H3.
What are the key properties of 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one?
3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one has a molecular weight of 370.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one is sourced from PubChem (CID 134983535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).