3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid

C12H14BrNO5S — CID 82733920

IUPAC3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO5S/c1-14(9-4-5-19-7-9)20(17,18)11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyVZHHAKSBOXWBOR-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.56
Rot. Bonds4

About 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid

3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid (PubChem CID 82733920) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
PubChem CID82733920
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO5S/c1-14(9-4-5-19-7-9)20(17,18)11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyVZHHAKSBOXWBOR-UHFFFAOYSA-N
XLogP1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid (CID 82733920) is 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid is CN(C1CCOC1)S(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is VZHHAKSBOXWBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-14(9-4-5-19-7-9)20(17,18)11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 82733920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).