4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid

C9H9NO6S — CID 174775873

IUPAC4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C9H9NO6S/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)17(10,15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H2,10,15,16)
InChIKeyBPEPLOZAIHHXEW-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.04
Rot. Bonds3

About 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid

4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid (PubChem CID 174775873) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
PubChem CID174775873
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C9H9NO6S/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)17(10,15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H2,10,15,16)
InChIKeyBPEPLOZAIHHXEW-UHFFFAOYSA-N
XLogP0.04
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-butoxy-4-methyl-5-sulfamoylbenzoic acid
CID 119091613
4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 70606869
N-tert-butyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 60656146
3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
CID 21497817
4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid
CID 174859603
3-chloro-4-methyl-5-sulfamoylbenzoyl chloride
CID 21394744
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363
lithium;4,5-disulfobenzene-1,3-dicarboxylic acid;hydride
CID 174776590
tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65382650
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
CID 173226136

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid (CID 174775873) is 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cc(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid?
The InChIKey is BPEPLOZAIHHXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)17(10,15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H2,10,15,16).
What are the key properties of 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid?
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid has a molecular weight of 259.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174775873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).