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

C13H9ClINO4S — CID 103710305

IUPAC2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1Cl
InChIInChI=1S/C13H9ClINO4S/c14-12-7-10(4-5-11(12)13(17)18)21(19,20)16-9-3-1-2-8(15)6-9/h1-7,16H,(H,17,18)
InChIKeyATDPVQNTOHDJOZ-UHFFFAOYSA-N
MW437.64 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid

2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid (PubChem CID 103710305) has the molecular formula C13H9ClINO4S and a molecular weight of 437.64 g/mol. Its IUPAC name is 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid
PubChem CID103710305
Molecular FormulaC13H9ClINO4S
Molecular Weight437.64 g/mol
Exact Mass436.90
IUPAC Name2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1Cl
InChIInChI=1S/C13H9ClINO4S/c14-12-7-10(4-5-11(12)13(17)18)21(19,20)16-9-3-1-2-8(15)6-9/h1-7,16H,(H,17,18)
InChIKeyATDPVQNTOHDJOZ-UHFFFAOYSA-N
XLogP3.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 53.44
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 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid (CID 103710305) is 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid?
The InChIKey is ATDPVQNTOHDJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClINO4S/c14-12-7-10(4-5-11(12)13(17)18)21(19,20)16-9-3-1-2-8(15)6-9/h1-7,16H,(H,17,18).
What are the key properties of 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid?
2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid has a molecular weight of 437.64 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 103710305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).