(4-phenylphenyl) methanesulfonate

C13H12O3S — CID 7313953

IUPAC(4-phenylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12O3S/c1-17(14,15)16-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyCDSJENFSVVSOLZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.69
Rot. Bonds3

About (4-phenylphenyl) methanesulfonate

(4-phenylphenyl) methanesulfonate (PubChem CID 7313953) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is (4-phenylphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-phenylphenyl) methanesulfonate
PubChem CID7313953
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name(4-phenylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12O3S/c1-17(14,15)16-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyCDSJENFSVVSOLZ-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) methanesulfonate?
The IUPAC name of (4-phenylphenyl) methanesulfonate (CID 7313953) is (4-phenylphenyl) methanesulfonate.
What is the SMILES notation for (4-phenylphenyl) methanesulfonate?
The canonical SMILES for (4-phenylphenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) methanesulfonate?
The InChIKey is CDSJENFSVVSOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-17(14,15)16-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of (4-phenylphenyl) methanesulfonate?
(4-phenylphenyl) methanesulfonate has a molecular weight of 248.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) methanesulfonate is sourced from PubChem (CID 7313953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).