5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid

C15H13NO7S — CID 1325582

IUPAC5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O
InChIInChI=1S/C15H13NO7S/c1-21-12-5-3-10(7-11(12)15(17)18)24(19,20)16-9-2-4-13-14(6-9)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyCBTNVZLUXBMTAM-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.92
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid

5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid (PubChem CID 1325582) has the molecular formula C15H13NO7S and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid
PubChem CID1325582
Molecular FormulaC15H13NO7S
Molecular Weight351.34 g/mol
Exact Mass351.04
IUPAC Name5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O
InChIInChI=1S/C15H13NO7S/c1-21-12-5-3-10(7-11(12)15(17)18)24(19,20)16-9-2-4-13-14(6-9)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyCBTNVZLUXBMTAM-UHFFFAOYSA-N
XLogP1.92
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid (CID 1325582) is 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid?
The InChIKey is CBTNVZLUXBMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7S/c1-21-12-5-3-10(7-11(12)15(17)18)24(19,20)16-9-2-4-13-14(6-9)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,18).
What are the key properties of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid?
5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid has a molecular weight of 351.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 1325582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).