[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene

C19H22O3S — CID 155934559

IUPAC[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene
SMILESCOCCC[C@@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O3S/c1-22-16-8-13-19(15-14-17-9-4-2-5-10-17)23(20,21)18-11-6-3-7-12-18/h2-7,9-12,14-15,19H,8,13,16H2,1H3/b15-14+/t19-/m0/s1
InChIKeyZWGUABYOYOLVDQ-IQGVVSCOSA-N
MW330.45 g/mol
LogP3.97
Rot. Bonds8

About [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene

[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene (PubChem CID 155934559) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene.

Molecular Properties

Compound Name[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene
PubChem CID155934559
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene
SMILESCOCCC[C@@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O3S/c1-22-16-8-13-19(15-14-17-9-4-2-5-10-17)23(20,21)18-11-6-3-7-12-18/h2-7,9-12,14-15,19H,8,13,16H2,1H3/b15-14+/t19-/m0/s1
InChIKeyZWGUABYOYOLVDQ-IQGVVSCOSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(E,3S)-1-phenylpent-1-en-3-yl]sulfonylbenzene
CID 155934408
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
N-[2-(benzenesulfonyl)-4-phenylbut-3-enylidene]hydroxylamine
CID 3723583
methyl (E,2S)-2-(2-methoxyethoxymethyl)-4-phenylbut-3-enoate
CID 135058828
[(E,3S)-3-cyclopropylsulfonylpent-1-enyl]benzene
CID 155934410
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
2-(benzenesulfonyl)-N-(2-methoxyethyl)propanamide
CID 47119405
(E)-N-[3-(2-methoxyethoxy)propyl]-2-phenylethenesulfonamide
CID 47121888
1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid
CID 14050282
1-isocyanoethylsulfonylbenzene
CID 141249336
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene?
The IUPAC name of [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene (CID 155934559) is [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene.
What is the SMILES notation for [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene?
The canonical SMILES for [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene is COCCC[C@@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene?
The InChIKey is ZWGUABYOYOLVDQ-IQGVVSCOSA-N. The full InChI is InChI=1S/C19H22O3S/c1-22-16-8-13-19(15-14-17-9-4-2-5-10-17)23(20,21)18-11-6-3-7-12-18/h2-7,9-12,14-15,19H,8,13,16H2,1H3/b15-14+/t19-/m0/s1.
What are the key properties of [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene?
[(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene has a molecular weight of 330.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-(benzenesulfonyl)-6-methoxyhex-1-enyl]benzene is sourced from PubChem (CID 155934559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).