1-benzyl-3-prop-2-enylsulfonylbenzene

C16H16O2S — CID 174601529

IUPAC1-benzyl-3-prop-2-enylsulfonylbenzene
SMILESC=CCS(=O)(=O)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C16H16O2S/c1-2-11-19(17,18)16-10-6-9-15(13-16)12-14-7-4-3-5-8-14/h2-10,13H,1,11-12H2
InChIKeyWQWWNGOOTLTAII-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.24
Rot. Bonds5

About 1-benzyl-3-prop-2-enylsulfonylbenzene

1-benzyl-3-prop-2-enylsulfonylbenzene (PubChem CID 174601529) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-benzyl-3-prop-2-enylsulfonylbenzene.

Molecular Properties

Compound Name1-benzyl-3-prop-2-enylsulfonylbenzene
PubChem CID174601529
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name1-benzyl-3-prop-2-enylsulfonylbenzene
SMILESC=CCS(=O)(=O)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C16H16O2S/c1-2-11-19(17,18)16-10-6-9-15(13-16)12-14-7-4-3-5-8-14/h2-10,13H,1,11-12H2
InChIKeyWQWWNGOOTLTAII-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-prop-2-enylsulfonylbenzene?
The IUPAC name of 1-benzyl-3-prop-2-enylsulfonylbenzene (CID 174601529) is 1-benzyl-3-prop-2-enylsulfonylbenzene.
What is the SMILES notation for 1-benzyl-3-prop-2-enylsulfonylbenzene?
The canonical SMILES for 1-benzyl-3-prop-2-enylsulfonylbenzene is C=CCS(=O)(=O)c1cccc(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-prop-2-enylsulfonylbenzene?
The InChIKey is WQWWNGOOTLTAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-2-11-19(17,18)16-10-6-9-15(13-16)12-14-7-4-3-5-8-14/h2-10,13H,1,11-12H2.
What are the key properties of 1-benzyl-3-prop-2-enylsulfonylbenzene?
1-benzyl-3-prop-2-enylsulfonylbenzene has a molecular weight of 272.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-prop-2-enylsulfonylbenzene is sourced from PubChem (CID 174601529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).