1-methylsulfonyl-4-phenylbenzene

C13H12O2S — CID 515119

IUPAC1-methylsulfonyl-4-phenylbenzene
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12O2S/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyKPLBNSVPNZGZEH-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.76
Rot. Bonds2

About 1-methylsulfonyl-4-phenylbenzene

1-methylsulfonyl-4-phenylbenzene (PubChem CID 515119) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-methylsulfonyl-4-phenylbenzene.

Molecular Properties

Compound Name1-methylsulfonyl-4-phenylbenzene
PubChem CID515119
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name1-methylsulfonyl-4-phenylbenzene
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12O2S/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyKPLBNSVPNZGZEH-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-phenylbenzene?
The IUPAC name of 1-methylsulfonyl-4-phenylbenzene (CID 515119) is 1-methylsulfonyl-4-phenylbenzene.
What is the SMILES notation for 1-methylsulfonyl-4-phenylbenzene?
The canonical SMILES for 1-methylsulfonyl-4-phenylbenzene is CS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methylsulfonyl-4-phenylbenzene?
The InChIKey is KPLBNSVPNZGZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 1-methylsulfonyl-4-phenylbenzene?
1-methylsulfonyl-4-phenylbenzene has a molecular weight of 232.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-phenylbenzene is sourced from PubChem (CID 515119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).