3-phenylbenzoic acid

C13H10O2 — CID 12854

IUPAC3-phenylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
InChIKeyXNLWJFYYOIRPIO-UHFFFAOYSA-N
MW198.22 g/mol
LogP3.05
Rot. Bonds2

About 3-phenylbenzoic acid

3-phenylbenzoic acid (PubChem CID 12854) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-phenylbenzoic acid.

Molecular Properties

Compound Name3-phenylbenzoic acid
PubChem CID12854
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name3-phenylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
InChIKeyXNLWJFYYOIRPIO-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenylbenzoic acid?
The IUPAC name of 3-phenylbenzoic acid (CID 12854) is 3-phenylbenzoic acid.
What is the SMILES notation for 3-phenylbenzoic acid?
The canonical SMILES for 3-phenylbenzoic acid is O=C(O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-phenylbenzoic acid?
The InChIKey is XNLWJFYYOIRPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15).
What are the key properties of 3-phenylbenzoic acid?
3-phenylbenzoic acid has a molecular weight of 198.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzoic acid is sourced from PubChem (CID 12854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).