1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene

C16H16O2S — CID 167311900

IUPAC1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene
SMILESC=Cc1cc(C)cc(-c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C16H16O2S/c1-4-13-9-12(2)10-14(11-13)15-7-5-6-8-16(15)19(3,17)18/h4-11H,1H2,2-3H3
InChIKeyPKMVIEUULLRFBE-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.71
Rot. Bonds3

About 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene

1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene (PubChem CID 167311900) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene
PubChem CID167311900
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene
SMILESC=Cc1cc(C)cc(-c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C16H16O2S/c1-4-13-9-12(2)10-14(11-13)15-7-5-6-8-16(15)19(3,17)18/h4-11H,1H2,2-3H3
InChIKeyPKMVIEUULLRFBE-UHFFFAOYSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
The IUPAC name of 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene (CID 167311900) is 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene is C=Cc1cc(C)cc(-c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
The InChIKey is PKMVIEUULLRFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-4-13-9-12(2)10-14(11-13)15-7-5-6-8-16(15)19(3,17)18/h4-11H,1H2,2-3H3.
What are the key properties of 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene has a molecular weight of 272.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene is sourced from PubChem (CID 167311900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).