3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid

C26H24O5S — CID 10216958

IUPAC3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H24O5S/c1-32(29,30)21-13-14-25(31-17-18-7-3-2-4-8-18)24(16-21)23-12-6-11-22(23)19-9-5-10-20(15-19)26(27)28/h2-5,7-10,13-16H,6,11-12,17H2,1H3,(H,27,28)
InChIKeyAVURIILTXHUFQX-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.46
Rot. Bonds7

About 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid

3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (PubChem CID 10216958) has the molecular formula C26H24O5S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
PubChem CID10216958
Molecular FormulaC26H24O5S
Molecular Weight448.54 g/mol
Exact Mass448.13
IUPAC Name3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H24O5S/c1-32(29,30)21-13-14-25(31-17-18-7-3-2-4-8-18)24(16-21)23-12-6-11-22(23)19-9-5-10-20(15-19)26(27)28/h2-5,7-10,13-16H,6,11-12,17H2,1H3,(H,27,28)
InChIKeyAVURIILTXHUFQX-UHFFFAOYSA-N
XLogP5.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (CID 10216958) is 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is CS(=O)(=O)c1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1.
What is the InChIKey of 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The InChIKey is AVURIILTXHUFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5S/c1-32(29,30)21-13-14-25(31-17-18-7-3-2-4-8-18)24(16-21)23-12-6-11-22(23)19-9-5-10-20(15-19)26(27)28/h2-5,7-10,13-16H,6,11-12,17H2,1H3,(H,27,28).
What are the key properties of 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10216958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).