methyl 3-methyl-4-sulfamoylbenzoate

C9H11NO4S — CID 18629024

IUPACmethyl 3-methyl-4-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(S(N)(=O)=O)c(C)c1
InChIInChI=1S/C9H11NO4S/c1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h3-5H,1-2H3,(H2,10,12,13)
InChIKeyJWKLJSNFTQZXAR-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.43
Rot. Bonds2

About methyl 3-methyl-4-sulfamoylbenzoate

methyl 3-methyl-4-sulfamoylbenzoate (PubChem CID 18629024) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 3-methyl-4-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-sulfamoylbenzoate
PubChem CID18629024
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl 3-methyl-4-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(S(N)(=O)=O)c(C)c1
InChIInChI=1S/C9H11NO4S/c1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h3-5H,1-2H3,(H2,10,12,13)
InChIKeyJWKLJSNFTQZXAR-UHFFFAOYSA-N
XLogP0.43
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-sulfamoylbenzoate?
The IUPAC name of methyl 3-methyl-4-sulfamoylbenzoate (CID 18629024) is methyl 3-methyl-4-sulfamoylbenzoate.
What is the SMILES notation for methyl 3-methyl-4-sulfamoylbenzoate?
The canonical SMILES for methyl 3-methyl-4-sulfamoylbenzoate is COC(=O)c1ccc(S(N)(=O)=O)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-sulfamoylbenzoate?
The InChIKey is JWKLJSNFTQZXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h3-5H,1-2H3,(H2,10,12,13).
What are the key properties of methyl 3-methyl-4-sulfamoylbenzoate?
methyl 3-methyl-4-sulfamoylbenzoate has a molecular weight of 229.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-sulfamoylbenzoate is sourced from PubChem (CID 18629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).