1-(benzenesulfonyl)pyrrole-3-carboxylic acid

C11H9NO4S — CID 15150595

IUPAC1-(benzenesulfonyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C11H9NO4S/c13-11(14)9-6-7-12(8-9)17(15,16)10-4-2-1-3-5-10/h1-8H,(H,13,14)
InChIKeyVQNLMKHSUAPNMD-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.42
Rot. Bonds3

About 1-(benzenesulfonyl)pyrrole-3-carboxylic acid

1-(benzenesulfonyl)pyrrole-3-carboxylic acid (PubChem CID 15150595) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrole-3-carboxylic acid
PubChem CID15150595
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name1-(benzenesulfonyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C11H9NO4S/c13-11(14)9-6-7-12(8-9)17(15,16)10-4-2-1-3-5-10/h1-8H,(H,13,14)
InChIKeyVQNLMKHSUAPNMD-UHFFFAOYSA-N
XLogP1.42
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid (CID 15150595) is 1-(benzenesulfonyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid?
The InChIKey is VQNLMKHSUAPNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-11(14)9-6-7-12(8-9)17(15,16)10-4-2-1-3-5-10/h1-8H,(H,13,14).
What are the key properties of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid?
1-(benzenesulfonyl)pyrrole-3-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 15150595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).