3-(4-phenylphenyl)-2-sulfonylpropanoic acid

C15H12O4S — CID 21224170

IUPAC3-(4-phenylphenyl)-2-sulfonylpropanoic acid
SMILESO=C(O)C(Cc1ccc(-c2ccccc2)cc1)=S(=O)=O
InChIInChI=1S/C15H12O4S/c16-15(17)14(20(18)19)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17)
InChIKeyCQMHSHLFRCZXLJ-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.03
Rot. Bonds4

About 3-(4-phenylphenyl)-2-sulfonylpropanoic acid

3-(4-phenylphenyl)-2-sulfonylpropanoic acid (PubChem CID 21224170) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-2-sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-2-sulfonylpropanoic acid
PubChem CID21224170
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name3-(4-phenylphenyl)-2-sulfonylpropanoic acid
SMILESO=C(O)C(Cc1ccc(-c2ccccc2)cc1)=S(=O)=O
InChIInChI=1S/C15H12O4S/c16-15(17)14(20(18)19)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17)
InChIKeyCQMHSHLFRCZXLJ-UHFFFAOYSA-N
XLogP2.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-2-sulfonylpropanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-2-sulfonylpropanoic acid (CID 21224170) is 3-(4-phenylphenyl)-2-sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-2-sulfonylpropanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-2-sulfonylpropanoic acid is O=C(O)C(Cc1ccc(-c2ccccc2)cc1)=S(=O)=O.
What is the InChIKey of 3-(4-phenylphenyl)-2-sulfonylpropanoic acid?
The InChIKey is CQMHSHLFRCZXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S/c16-15(17)14(20(18)19)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17).
What are the key properties of 3-(4-phenylphenyl)-2-sulfonylpropanoic acid?
3-(4-phenylphenyl)-2-sulfonylpropanoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-2-sulfonylpropanoic acid is sourced from PubChem (CID 21224170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).