1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene

C17H18O3S — CID 44605390

IUPAC1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene
SMILESC/C=C/C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-3-7-17(14-10-12-15(20-2)13-11-14)21(18,19)16-8-5-4-6-9-16/h3-13,17H,1-2H3/b7-3+
InChIKeyVESFGSLTGNICDV-XVNBXDOJSA-N
MW302.40 g/mol
LogP3.79
Rot. Bonds5

About 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene

1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene (PubChem CID 44605390) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene
PubChem CID44605390
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene
SMILESC/C=C/C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-3-7-17(14-10-12-15(20-2)13-11-14)21(18,19)16-8-5-4-6-9-16/h3-13,17H,1-2H3/b7-3+
InChIKeyVESFGSLTGNICDV-XVNBXDOJSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol
CID 102028108
[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172
1-(4-methoxyphenyl)sulfonylethanamine
CID 117036167
CID 67872318
CID 67872318
1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 68531173
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
1-[bis(4-methoxyphenyl)methyl]-4-phenylbenzene
CID 134976312

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene?
The IUPAC name of 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene (CID 44605390) is 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene?
The canonical SMILES for 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene is C/C=C/C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene?
The InChIKey is VESFGSLTGNICDV-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-7-17(14-10-12-15(20-2)13-11-14)21(18,19)16-8-5-4-6-9-16/h3-13,17H,1-2H3/b7-3+.
What are the key properties of 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene?
1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene has a molecular weight of 302.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene is sourced from PubChem (CID 44605390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).