3-methyl-5-sulfamoylbenzoic acid

C8H9NO4S — CID 20527164

IUPAC3-methyl-5-sulfamoylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H9NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)
InChIKeyPCGCBESREFKAEG-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.34
Rot. Bonds2

About 3-methyl-5-sulfamoylbenzoic acid

3-methyl-5-sulfamoylbenzoic acid (PubChem CID 20527164) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-methyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-methyl-5-sulfamoylbenzoic acid
PubChem CID20527164
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name3-methyl-5-sulfamoylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H9NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)
InChIKeyPCGCBESREFKAEG-UHFFFAOYSA-N
XLogP0.34
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfamoylbenzoic acid?
The IUPAC name of 3-methyl-5-sulfamoylbenzoic acid (CID 20527164) is 3-methyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-methyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-methyl-5-sulfamoylbenzoic acid is Cc1cc(C(=O)O)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-methyl-5-sulfamoylbenzoic acid?
The InChIKey is PCGCBESREFKAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13).
What are the key properties of 3-methyl-5-sulfamoylbenzoic acid?
3-methyl-5-sulfamoylbenzoic acid has a molecular weight of 215.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 20527164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).