1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene

C13H18O3S — CID 14245589

IUPAC1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene
SMILESCCC(/C=C/S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H18O3S/c1-4-12(16-3)9-10-17(14,15)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/b10-9+
InChIKeyOJLPAVBDRSDMGX-MDZDMXLPSA-N
MW254.35 g/mol
LogP2.71
Rot. Bonds5

About 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene

1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 14245589) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene
PubChem CID14245589
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene
SMILESCCC(/C=C/S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H18O3S/c1-4-12(16-3)9-10-17(14,15)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/b10-9+
InChIKeyOJLPAVBDRSDMGX-MDZDMXLPSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium
CID 12583575
(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
CID 15727628
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene
CID 15092082
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
(Z)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6604905
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene (CID 14245589) is 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene is CCC(/C=C/S(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is OJLPAVBDRSDMGX-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-12(16-3)9-10-17(14,15)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/b10-9+.
What are the key properties of 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene?
1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 254.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 14245589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).