[6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene

C20H24O2S — CID 101203981

IUPAC[6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene
SMILESC=C(CCC(C)CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O2S/c1-17(14-16-19-9-5-3-6-10-19)13-15-18(2)23(21,22)20-11-7-4-8-12-20/h3-12,17H,2,13-16H2,1H3
InChIKeyDOQCZJASMGYUND-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.02
Rot. Bonds8

About [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene

[6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene (PubChem CID 101203981) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene
PubChem CID101203981
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name[6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene
SMILESC=C(CCC(C)CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O2S/c1-17(14-16-19-9-5-3-6-10-19)13-15-18(2)23(21,22)20-11-7-4-8-12-20/h3-12,17H,2,13-16H2,1H3
InChIKeyDOQCZJASMGYUND-UHFFFAOYSA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
3-methyl-5-phenylpentanamide
CID 66761020
[(8Z)-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]benzene
CID 145464220
(2S)-4-phenylbutan-2-amine
CID 6994564
ethene;3-methylbutylbenzene
CID 145421013
3-(benzenesulfonamido)-N-(4-phenylbutan-2-yl)propanamide
CID 17225917
2-methyl-4-phenylbutanoic acid
CID 66896591
trimethyl(2-phenylethyl)phosphanium
CID 10777798
N-(ethyl-methyl-oxo-λ6-sulfanylidene)-3-methyl-5-phenylpentanamide
CID 154844391
[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene
CID 10042067
dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10638838
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene?
The IUPAC name of [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene (CID 101203981) is [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene.
What is the SMILES notation for [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene?
The canonical SMILES for [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene is C=C(CCC(C)CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene?
The InChIKey is DOQCZJASMGYUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-17(14-16-19-9-5-3-6-10-19)13-15-18(2)23(21,22)20-11-7-4-8-12-20/h3-12,17H,2,13-16H2,1H3.
What are the key properties of [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene?
[6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene has a molecular weight of 328.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene is sourced from PubChem (CID 101203981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).