1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene

C16H16O2S — CID 11022029

IUPAC1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene
SMILESC=C(CS(=O)(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C16H16O2S/c1-13-8-10-15(11-9-13)14(2)12-19(17,18)16-6-4-3-5-7-16/h3-11H,2,12H2,1H3
InChIKeyLRKUXLLWSRWZEU-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.48
Rot. Bonds4

About 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene

1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene (PubChem CID 11022029) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene
PubChem CID11022029
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene
SMILESC=C(CS(=O)(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C16H16O2S/c1-13-8-10-15(11-9-13)14(2)12-19(17,18)16-6-4-3-5-7-16/h3-11H,2,12H2,1H3
InChIKeyLRKUXLLWSRWZEU-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene?
The IUPAC name of 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene (CID 11022029) is 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene is C=C(CS(=O)(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene?
The InChIKey is LRKUXLLWSRWZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-13-8-10-15(11-9-13)14(2)12-19(17,18)16-6-4-3-5-7-16/h3-11H,2,12H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene?
1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene has a molecular weight of 272.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-methylbenzene is sourced from PubChem (CID 11022029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).