[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene

C17H26O4S — CID 138972303

IUPAC[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene
SMILESCCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)CC(OC)OC
InChIInChI=1S/C17H26O4S/c1-4-5-9-15(14-17(20-2)21-3)12-13-22(18,19)16-10-7-6-8-11-16/h6-8,10-13,15,17H,4-5,9,14H2,1-3H3/b13-12+/t15-/m0/s1
InChIKeyLBEOEZBRGXSZDX-LHNRBYRGSA-N
MW326.46 g/mol
LogP3.79
Rot. Bonds10

About [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene

[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene (PubChem CID 138972303) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene
PubChem CID138972303
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene
SMILESCCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)CC(OC)OC
InChIInChI=1S/C17H26O4S/c1-4-5-9-15(14-17(20-2)21-3)12-13-22(18,19)16-10-7-6-8-11-16/h6-8,10-13,15,17H,4-5,9,14H2,1-3H3/b13-12+/t15-/m0/s1
InChIKeyLBEOEZBRGXSZDX-LHNRBYRGSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
1-[5-(2,2-Dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
CID 11132409
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
(2R,4R)-6-(benzenesulfonylmethyl)-4-methyl-2-propan-2-yloxy-3,4-dihydro-2H-pyran
CID 11109689
2-[1-(Benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol
CID 11142843
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene
CID 44521254
4-Methyl-1-[(2-methylene-4,4-diethoxybutyl)-sulfonyl]benzene
CID 129745969
1-[3,3-Di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene
CID 134834395
(E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
CID 134878537

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene?
The IUPAC name of [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene (CID 138972303) is [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene is CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)CC(OC)OC.
What is the InChIKey of [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene?
The InChIKey is LBEOEZBRGXSZDX-LHNRBYRGSA-N. The full InChI is InChI=1S/C17H26O4S/c1-4-5-9-15(14-17(20-2)21-3)12-13-22(18,19)16-10-7-6-8-11-16/h6-8,10-13,15,17H,4-5,9,14H2,1-3H3/b13-12+/t15-/m0/s1.
What are the key properties of [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene?
[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene has a molecular weight of 326.46 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene is sourced from PubChem (CID 138972303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).