2-(pentylsulfamoyl)benzoic acid

C12H17NO4S — CID 68602550

IUPAC2-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-2-3-6-9-13-18(16,17)11-8-5-4-7-10(11)12(14)15/h4-5,7-8,13H,2-3,6,9H2,1H3,(H,14,15)
InChIKeyKBYKJGSIGSUNCK-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.85
Rot. Bonds7

About 2-(pentylsulfamoyl)benzoic acid

2-(pentylsulfamoyl)benzoic acid (PubChem CID 68602550) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(pentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(pentylsulfamoyl)benzoic acid
PubChem CID68602550
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-2-3-6-9-13-18(16,17)11-8-5-4-7-10(11)12(14)15/h4-5,7-8,13H,2-3,6,9H2,1H3,(H,14,15)
InChIKeyKBYKJGSIGSUNCK-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pentylsulfamoyl)benzoic acid?
The IUPAC name of 2-(pentylsulfamoyl)benzoic acid (CID 68602550) is 2-(pentylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(pentylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(pentylsulfamoyl)benzoic acid is CCCCCNS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(pentylsulfamoyl)benzoic acid?
The InChIKey is KBYKJGSIGSUNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-2-3-6-9-13-18(16,17)11-8-5-4-7-10(11)12(14)15/h4-5,7-8,13H,2-3,6,9H2,1H3,(H,14,15).
What are the key properties of 2-(pentylsulfamoyl)benzoic acid?
2-(pentylsulfamoyl)benzoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylsulfamoyl)benzoic acid is sourced from PubChem (CID 68602550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).