[2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate

C22H28O4S — CID 10927218

IUPAC[2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
SMILESCC(=O)OC(C1=CCCCC1)C(C1=CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S/c1-17(23)26-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)27(24,25)20-15-9-4-10-16-20/h4,9-11,13,15-16,21-22H,2-3,5-8,12,14H2,1H3
InChIKeyCMHARZPEBIWXRN-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.76
Rot. Bonds6

About [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate

[2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate (PubChem CID 10927218) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
PubChem CID10927218
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name[2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
SMILESCC(=O)OC(C1=CCCCC1)C(C1=CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S/c1-17(23)26-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)27(24,25)20-15-9-4-10-16-20/h4,9-11,13,15-16,21-22H,2-3,5-8,12,14H2,1H3
InChIKeyCMHARZPEBIWXRN-UHFFFAOYSA-N
XLogP4.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol
CID 138659556
[(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate
CID 142240580
[2-(Benzenesulfonyl)-1,4-diphenylbutyl] acetate
CID 10431594
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265386
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392
[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
CID 13382268

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate?
The IUPAC name of [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate (CID 10927218) is [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate.
What is the SMILES notation for [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate?
The canonical SMILES for [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate is CC(=O)OC(C1=CCCCC1)C(C1=CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate?
The InChIKey is CMHARZPEBIWXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-17(23)26-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)27(24,25)20-15-9-4-10-16-20/h4,9-11,13,15-16,21-22H,2-3,5-8,12,14H2,1H3.
What are the key properties of [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate?
[2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate has a molecular weight of 388.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate is sourced from PubChem (CID 10927218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).