1-(benzenesulfonyl)indole-3-carboxylic acid

C15H11NO4S — CID 736484

IUPAC1-(benzenesulfonyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C15H11NO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10H,(H,17,18)
InChIKeyISTBYLZYNVIQFS-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.58
Rot. Bonds3

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

1-(benzenesulfonyl)indole-3-carboxylic acid (PubChem CID 736484) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)indole-3-carboxylic acid
PubChem CID736484
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name1-(benzenesulfonyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C15H11NO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10H,(H,17,18)
InChIKeyISTBYLZYNVIQFS-UHFFFAOYSA-N
XLogP2.58
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)indole-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)indole-3-carboxylic acid (CID 736484) is 1-(benzenesulfonyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)indole-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)indole-3-carboxylic acid is O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)indole-3-carboxylic acid?
The InChIKey is ISTBYLZYNVIQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10H,(H,17,18).
What are the key properties of 1-(benzenesulfonyl)indole-3-carboxylic acid?
1-(benzenesulfonyl)indole-3-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)indole-3-carboxylic acid is sourced from PubChem (CID 736484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).