4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid

C11H14BrNO5S — CID 82720675

IUPAC4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
SMILESCC(C)(C)ONS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO5S/c1-11(2,3)18-13-19(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
InChIKeyGUPUGHSDDRTVRB-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.16
Rot. Bonds4

About 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid

4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid (PubChem CID 82720675) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
PubChem CID82720675
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
SMILESCC(C)(C)ONS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO5S/c1-11(2,3)18-13-19(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
InChIKeyGUPUGHSDDRTVRB-UHFFFAOYSA-N
XLogP2.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-bromo-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281568
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543645
4-bromo-3-[(3-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 28828893
4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617559

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid (CID 82720675) is 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid is CC(C)(C)ONS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The InChIKey is GUPUGHSDDRTVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-11(2,3)18-13-19(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15).
What are the key properties of 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid has a molecular weight of 352.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid is sourced from PubChem (CID 82720675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).