2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid

C25H24O5S — CID 18533077

IUPAC2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H24O5S/c26-24(20-11-5-2-6-12-20)21-14-16-23(17-15-21)31(29,30)18-22(25(27)28)13-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,14-17,22H,7,10,13,18H2,(H,27,28)
InChIKeyCTGVDIGFCHCCJU-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.41
Rot. Bonds10

About 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid

2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid (PubChem CID 18533077) has the molecular formula C25H24O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid
PubChem CID18533077
Molecular FormulaC25H24O5S
Molecular Weight436.53 g/mol
Exact Mass436.13
IUPAC Name2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H24O5S/c26-24(20-11-5-2-6-12-20)21-14-16-23(17-15-21)31(29,30)18-22(25(27)28)13-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,14-17,22H,7,10,13,18H2,(H,27,28)
InChIKeyCTGVDIGFCHCCJU-UHFFFAOYSA-N
XLogP4.41
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid (CID 18533077) is 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid is O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid?
The InChIKey is CTGVDIGFCHCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S/c26-24(20-11-5-2-6-12-20)21-14-16-23(17-15-21)31(29,30)18-22(25(27)28)13-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,14-17,22H,7,10,13,18H2,(H,27,28).
What are the key properties of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid?
2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-phenylpentanoic acid is sourced from PubChem (CID 18533077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).