4-(propan-2-ylsulfamoyl)benzoic acid

C10H13NO4S — CID 615021

IUPAC4-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)
InChIKeyPBAHLISBEZVUFP-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.07
Rot. Bonds4

About 4-(propan-2-ylsulfamoyl)benzoic acid

4-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 615021) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID615021
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name4-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)
InChIKeyPBAHLISBEZVUFP-UHFFFAOYSA-N
XLogP1.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-(propan-2-ylsulfamoyl)benzoic acid (CID 615021) is 4-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is PBAHLISBEZVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13).
What are the key properties of 4-(propan-2-ylsulfamoyl)benzoic acid?
4-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 243.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 615021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).