2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid

C14H10BrNO6S — CID 1118419

IUPAC2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1Br
InChIInChI=1S/C14H10BrNO6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)(H,19,20)
InChIKeyWAONMNLMUJUFDC-UHFFFAOYSA-N
MW400.21 g/mol
LogP2.65
Rot. Bonds5

About 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid

2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid (PubChem CID 1118419) has the molecular formula C14H10BrNO6S and a molecular weight of 400.21 g/mol. Its IUPAC name is 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid
PubChem CID1118419
Molecular FormulaC14H10BrNO6S
Molecular Weight400.21 g/mol
Exact Mass398.94
IUPAC Name2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1Br
InChIInChI=1S/C14H10BrNO6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)(H,19,20)
InChIKeyWAONMNLMUJUFDC-UHFFFAOYSA-N
XLogP2.65
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid (CID 1118419) is 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1Br.
What is the InChIKey of 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is WAONMNLMUJUFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)(H,19,20).
What are the key properties of 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid?
2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 400.21 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1118419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).