2-bromo-5-(hydroxysulfamoyl)benzoic acid

C7H6BrNO5S — CID 78908716

IUPAC2-bromo-5-(hydroxysulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NO)ccc1Br
InChIInChI=1S/C7H6BrNO5S/c8-6-2-1-4(15(13,14)9-12)3-5(6)7(10)11/h1-3,9,12H,(H,10,11)
InChIKeyYCBBTIKBPTYSQR-UHFFFAOYSA-N
MW296.10 g/mol
LogP0.81
Rot. Bonds3

About 2-bromo-5-(hydroxysulfamoyl)benzoic acid

2-bromo-5-(hydroxysulfamoyl)benzoic acid (PubChem CID 78908716) has the molecular formula C7H6BrNO5S and a molecular weight of 296.10 g/mol. Its IUPAC name is 2-bromo-5-(hydroxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(hydroxysulfamoyl)benzoic acid
PubChem CID78908716
Molecular FormulaC7H6BrNO5S
Molecular Weight296.10 g/mol
Exact Mass294.92
IUPAC Name2-bromo-5-(hydroxysulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NO)ccc1Br
InChIInChI=1S/C7H6BrNO5S/c8-6-2-1-4(15(13,14)9-12)3-5(6)7(10)11/h1-3,9,12H,(H,10,11)
InChIKeyYCBBTIKBPTYSQR-UHFFFAOYSA-N
XLogP0.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
2-bromo-5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43398569
2-bromo-5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid
CID 106209132
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 115571544
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid
CID 26965650

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxysulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(hydroxysulfamoyl)benzoic acid (CID 78908716) is 2-bromo-5-(hydroxysulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(hydroxysulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(hydroxysulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NO)ccc1Br.
What is the InChIKey of 2-bromo-5-(hydroxysulfamoyl)benzoic acid?
The InChIKey is YCBBTIKBPTYSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO5S/c8-6-2-1-4(15(13,14)9-12)3-5(6)7(10)11/h1-3,9,12H,(H,10,11).
What are the key properties of 2-bromo-5-(hydroxysulfamoyl)benzoic acid?
2-bromo-5-(hydroxysulfamoyl)benzoic acid has a molecular weight of 296.10 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxysulfamoyl)benzoic acid is sourced from PubChem (CID 78908716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).