3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid

C16H13NO7S — CID 1448336

IUPAC3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O)c1)OCO2
InChIInChI=1S/C16H13NO7S/c1-9(18)12-6-14-15(24-8-23-14)7-13(12)17-25(21,22)11-4-2-3-10(5-11)16(19)20/h2-7,17H,8H2,1H3,(H,19,20)
InChIKeyJJIWLKCUCLLRQE-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.12
Rot. Bonds5

About 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid

3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid (PubChem CID 1448336) has the molecular formula C16H13NO7S and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
PubChem CID1448336
Molecular FormulaC16H13NO7S
Molecular Weight363.35 g/mol
Exact Mass363.04
IUPAC Name3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O)c1)OCO2
InChIInChI=1S/C16H13NO7S/c1-9(18)12-6-14-15(24-8-23-14)7-13(12)17-25(21,22)11-4-2-3-10(5-11)16(19)20/h2-7,17H,8H2,1H3,(H,19,20)
InChIKeyJJIWLKCUCLLRQE-UHFFFAOYSA-N
XLogP2.12
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid (CID 1448336) is 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid is CC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O)c1)OCO2.
What is the InChIKey of 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
The InChIKey is JJIWLKCUCLLRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7S/c1-9(18)12-6-14-15(24-8-23-14)7-13(12)17-25(21,22)11-4-2-3-10(5-11)16(19)20/h2-7,17H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid has a molecular weight of 363.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-acetyl-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1448336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).