3-[(4-iodophenyl)sulfamoyl]benzoic acid

C13H10INO4S — CID 1081929

IUPAC3-[(4-iodophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C13H10INO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyFJEWWICNTWMZOK-UHFFFAOYSA-N
MW403.20 g/mol
LogP2.79
Rot. Bonds4

About 3-[(4-iodophenyl)sulfamoyl]benzoic acid

3-[(4-iodophenyl)sulfamoyl]benzoic acid (PubChem CID 1081929) has the molecular formula C13H10INO4S and a molecular weight of 403.20 g/mol. Its IUPAC name is 3-[(4-iodophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-iodophenyl)sulfamoyl]benzoic acid
PubChem CID1081929
Molecular FormulaC13H10INO4S
Molecular Weight403.20 g/mol
Exact Mass402.94
IUPAC Name3-[(4-iodophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C13H10INO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyFJEWWICNTWMZOK-UHFFFAOYSA-N
XLogP2.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(4-iodophenyl)sulfamoyl]benzoic acid (CID 1081929) is 3-[(4-iodophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(4-iodophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(4-iodophenyl)sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of 3-[(4-iodophenyl)sulfamoyl]benzoic acid?
The InChIKey is FJEWWICNTWMZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17).
What are the key properties of 3-[(4-iodophenyl)sulfamoyl]benzoic acid?
3-[(4-iodophenyl)sulfamoyl]benzoic acid has a molecular weight of 403.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1081929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).