2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid

C11H12BrNO6S — CID 2311136

IUPAC2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H12BrNO6S/c12-9-4-3-7(6-8(9)11(16)17)20(18,19)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyKRDRLGDMDSTYEW-UHFFFAOYSA-N
MW366.19 g/mol
LogP1.29
Rot. Bonds7

About 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid

2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid (PubChem CID 2311136) has the molecular formula C11H12BrNO6S and a molecular weight of 366.19 g/mol. Its IUPAC name is 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid
PubChem CID2311136
Molecular FormulaC11H12BrNO6S
Molecular Weight366.19 g/mol
Exact Mass364.96
IUPAC Name2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H12BrNO6S/c12-9-4-3-7(6-8(9)11(16)17)20(18,19)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyKRDRLGDMDSTYEW-UHFFFAOYSA-N
XLogP1.29
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid (CID 2311136) is 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid is O=C(O)CCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid?
The InChIKey is KRDRLGDMDSTYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO6S/c12-9-4-3-7(6-8(9)11(16)17)20(18,19)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)(H,16,17).
What are the key properties of 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid?
2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid has a molecular weight of 366.19 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-carboxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 2311136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).