1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid

C17H15NO4S — CID 167772630

IUPAC1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H15NO4S/c19-17(20)15-10-6-12-18(15)23(21,22)16-11-5-4-9-14(16)13-7-2-1-3-8-13/h1-11,15H,12H2,(H,19,20)
InChIKeyXBVYYMJZDHXZHX-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.37
Rot. Bonds4

About 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid

1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 167772630) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID167772630
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H15NO4S/c19-17(20)15-10-6-12-18(15)23(21,22)16-11-5-4-9-14(16)13-7-2-1-3-8-13/h1-11,15H,12H2,(H,19,20)
InChIKeyXBVYYMJZDHXZHX-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid (CID 167772630) is 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)C1C=CCN1S(=O)(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is XBVYYMJZDHXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c19-17(20)15-10-6-12-18(15)23(21,22)16-11-5-4-9-14(16)13-7-2-1-3-8-13/h1-11,15H,12H2,(H,19,20).
What are the key properties of 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 167772630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).