2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one

C17H22O5S — CID 10569019

IUPAC2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOCOC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C17H22O5S/c1-17(2)9-15(18)14(16(10-17)22-12-21-3)11-23(19,20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyDOAUWVLMRBDFPJ-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.72
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one

2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 10569019) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID10569019
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOCOC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C17H22O5S/c1-17(2)9-15(18)14(16(10-17)22-12-21-3)11-23(19,20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyDOAUWVLMRBDFPJ-UHFFFAOYSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486427
2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
CID 86164356
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535
6-(1-Methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one
CID 139546847
1-[3-(Benzenesulfonyl)-6-methyl-2-methylidene-3,4-dihydropyran-5-yl]ethanone
CID 9971581
methyl 1-[(E)-3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 11429658
4-(Benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
CID 12827098
4-(benzenesulfonyl)-5,6',6'-trimethylspiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4'-one
CID 21728801
Methyl 2-(benzenesulfonyl)-3-(4-methoxycyclohex-3-en-1-yl)propanoate
CID 53231401
Methyl 1-[3-acetyloxy-2-(benzenesulfonyl)prop-2-enyl]-3-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 72958178
7,7-Diethoxy-1-(4-methylphenyl)sulfonylheptan-3-one
CID 85838215
(1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one
CID 101147862

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one (CID 10569019) is 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one is COCOC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC(C)(C)C1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is DOAUWVLMRBDFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-17(2)9-15(18)14(16(10-17)22-12-21-3)11-23(19,20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one?
2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 338.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10569019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).