(3-phenylphenyl)methanesulfinic acid

C13H12O2S — CID 174376482

IUPAC(3-phenylphenyl)methanesulfinic acid
SMILESO=S(O)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H12O2S/c14-16(15)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,14,15)
InChIKeyZPICVGLFYAAFLO-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.08
Rot. Bonds3

About (3-phenylphenyl)methanesulfinic acid

(3-phenylphenyl)methanesulfinic acid (PubChem CID 174376482) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (3-phenylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(3-phenylphenyl)methanesulfinic acid
PubChem CID174376482
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(3-phenylphenyl)methanesulfinic acid
SMILESO=S(O)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H12O2S/c14-16(15)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,14,15)
InChIKeyZPICVGLFYAAFLO-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl)methanesulfinic acid?
The IUPAC name of (3-phenylphenyl)methanesulfinic acid (CID 174376482) is (3-phenylphenyl)methanesulfinic acid.
What is the SMILES notation for (3-phenylphenyl)methanesulfinic acid?
The canonical SMILES for (3-phenylphenyl)methanesulfinic acid is O=S(O)Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of (3-phenylphenyl)methanesulfinic acid?
The InChIKey is ZPICVGLFYAAFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-16(15)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,14,15).
What are the key properties of (3-phenylphenyl)methanesulfinic acid?
(3-phenylphenyl)methanesulfinic acid has a molecular weight of 232.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl)methanesulfinic acid is sourced from PubChem (CID 174376482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).