1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene

C13H18O3S — CID 170298747

IUPAC1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene
SMILESCC/C=C/c1ccccc1S(=O)(=O)C(C)OC
InChIInChI=1S/C13H18O3S/c1-4-5-8-12-9-6-7-10-13(12)17(14,15)11(2)16-3/h5-11H,4H2,1-3H3/b8-5+
InChIKeyOFEUNGLLBCAQNH-VMPITWQZSA-N
MW254.35 g/mol
LogP2.88
Rot. Bonds5

About 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene

1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene (PubChem CID 170298747) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene
PubChem CID170298747
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene
SMILESCC/C=C/c1ccccc1S(=O)(=O)C(C)OC
InChIInChI=1S/C13H18O3S/c1-4-5-8-12-9-6-7-10-13(12)17(14,15)11(2)16-3/h5-11H,4H2,1-3H3/b8-5+
InChIKeyOFEUNGLLBCAQNH-VMPITWQZSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-bis(but-1-enyl)benzene
CID 140975855
3-(2-methylsulfonylphenyl)prop-2-en-1-amine
CID 131406462
3-(2-methylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455405
[2-[(Z)-but-1-enyl]phenyl]methanimine
CID 130239187
2-but-1-enylbenzoic acid
CID 66860810
but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
CID 145294176
(2-but-1-enylphenyl) dihydrogen phosphate
CID 66677779
1-[(E)-but-1-enyl]-2-propoxybenzene;methane
CID 159219180
2-(4-oxobut-1-enyl)benzenesulfonyl fluoride
CID 170482138
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
2-(3-chloroprop-1-enyl)benzenesulfonyl fluoride
CID 169477591
2-[2-[(E)-but-1-enyl]phenoxy]acetic acid
CID 5354871

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene?
The IUPAC name of 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene (CID 170298747) is 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene.
What is the SMILES notation for 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene?
The canonical SMILES for 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene is CC/C=C/c1ccccc1S(=O)(=O)C(C)OC.
What is the InChIKey of 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene?
The InChIKey is OFEUNGLLBCAQNH-VMPITWQZSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-5-8-12-9-6-7-10-13(12)17(14,15)11(2)16-3/h5-11H,4H2,1-3H3/b8-5+.
What are the key properties of 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene?
1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene has a molecular weight of 254.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-2-(1-methoxyethylsulfonyl)benzene is sourced from PubChem (CID 170298747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).