4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid

C11H12BrNO5S — CID 80716502

IUPAC4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NC2CCOC2)c1
InChIInChI=1S/C11H12BrNO5S/c12-9-2-1-7(11(14)15)5-10(9)19(16,17)13-8-3-4-18-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyCTKFBKDAWQIWCO-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.21
Rot. Bonds4

About 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid

4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid (PubChem CID 80716502) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
PubChem CID80716502
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NC2CCOC2)c1
InChIInChI=1S/C11H12BrNO5S/c12-9-2-1-7(11(14)15)5-10(9)19(16,17)13-8-3-4-18-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyCTKFBKDAWQIWCO-UHFFFAOYSA-N
XLogP1.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 43610009
4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543645
4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60921127
3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80717368
5-(oxolan-3-ylsulfamoyl)thiophene-3-carboxylic acid
CID 80716496
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 79187362
3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid
CID 61404616
2-bromo-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 80713106
4-bromo-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281568
4-bromo-N-(oxan-4-yl)-3-sulfamoylbenzamide
CID 61244884
5-methyl-4-(oxolan-3-ylsulfamoyl)furan-2-carboxylic acid
CID 80717647
2,4-dichloro-5-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716887

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid (CID 80716502) is 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NC2CCOC2)c1.
What is the InChIKey of 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid?
The InChIKey is CTKFBKDAWQIWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c12-9-2-1-7(11(14)15)5-10(9)19(16,17)13-8-3-4-18-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15).
What are the key properties of 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid?
4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid has a molecular weight of 350.19 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 80716502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).