3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid

C16H15NO6S — CID 4806589

IUPAC3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H15NO6S/c1-9-5-11(16(18)19)6-15(10(9)2)24(20,21)17-12-3-4-13-14(7-12)23-8-22-13/h3-7,17H,8H2,1-2H3,(H,18,19)
InChIKeyILPMMCZHZFXIJL-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.53
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid

3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid (PubChem CID 4806589) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid
PubChem CID4806589
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H15NO6S/c1-9-5-11(16(18)19)6-15(10(9)2)24(20,21)17-12-3-4-13-14(7-12)23-8-22-13/h3-7,17H,8H2,1-2H3,(H,18,19)
InChIKeyILPMMCZHZFXIJL-UHFFFAOYSA-N
XLogP2.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid (CID 4806589) is 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid?
The InChIKey is ILPMMCZHZFXIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-9-5-11(16(18)19)6-15(10(9)2)24(20,21)17-12-3-4-13-14(7-12)23-8-22-13/h3-7,17H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid?
3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 4806589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).