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

C13H10INO4S — CID 25335262

IUPAC3-[(3-iodophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2cccc(I)c2)c1
InChIInChI=1S/C13H10INO4S/c14-10-4-2-5-11(8-10)15-20(18,19)12-6-1-3-9(7-12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyYBCWYFSBHGNTPB-UHFFFAOYSA-N
MW403.20 g/mol
LogP2.79
Rot. Bonds4

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

3-[(3-iodophenyl)sulfamoyl]benzoic acid (PubChem CID 25335262) has the molecular formula C13H10INO4S and a molecular weight of 403.20 g/mol. Its IUPAC name is 3-[(3-iodophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-iodophenyl)sulfamoyl]benzoic acid
PubChem CID25335262
Molecular FormulaC13H10INO4S
Molecular Weight403.20 g/mol
Exact Mass402.94
IUPAC Name3-[(3-iodophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2cccc(I)c2)c1
InChIInChI=1S/C13H10INO4S/c14-10-4-2-5-11(8-10)15-20(18,19)12-6-1-3-9(7-12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyYBCWYFSBHGNTPB-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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Related Compounds

3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
2-chloro-4-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 103710305
3-(phenylsulfamoyl)benzoyl chloride
CID 22137852
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
2-[3-(phenylsulfamoyl)phenyl]prop-2-enoic acid
CID 134249060
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611

Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-iodophenyl)sulfamoyl]benzoic acid (CID 25335262) is 3-[(3-iodophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-iodophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-iodophenyl)sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2cccc(I)c2)c1.
What is the InChIKey of 3-[(3-iodophenyl)sulfamoyl]benzoic acid?
The InChIKey is YBCWYFSBHGNTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO4S/c14-10-4-2-5-11(8-10)15-20(18,19)12-6-1-3-9(7-12)13(16)17/h1-8,15H,(H,16,17).
What are the key properties of 3-[(3-iodophenyl)sulfamoyl]benzoic acid?
3-[(3-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-[(3-iodophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 25335262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).