4-amino-3-methylbenzene-1,2-disulfonic acid

C7H9NO6S2 — CID 57282558

IUPAC4-amino-3-methylbenzene-1,2-disulfonic acid
SMILESCc1c(N)ccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C7H9NO6S2/c1-4-5(8)2-3-6(15(9,10)11)7(4)16(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyJSLHNTHMOTXJIX-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.07
Rot. Bonds2

About 4-amino-3-methylbenzene-1,2-disulfonic acid

4-amino-3-methylbenzene-1,2-disulfonic acid (PubChem CID 57282558) has the molecular formula C7H9NO6S2 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-amino-3-methylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-methylbenzene-1,2-disulfonic acid
PubChem CID57282558
Molecular FormulaC7H9NO6S2
Molecular Weight267.28 g/mol
Exact Mass266.99
IUPAC Name4-amino-3-methylbenzene-1,2-disulfonic acid
SMILESCc1c(N)ccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C7H9NO6S2/c1-4-5(8)2-3-6(15(9,10)11)7(4)16(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyJSLHNTHMOTXJIX-UHFFFAOYSA-N
XLogP0.07
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-3-methylbenzene-1,2-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-fluorobenzene-1,2-disulfonic acid
CID 57273977
4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
methanesulfonic acid;2,3,4-trimethylaniline
CID 173451670
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
2-amino-6-methylnaphthalene-1-sulfonic acid
CID 18729054
sodium;3,5-diamino-2,4,6-trimethylbenzenesulfonic acid;hydride
CID 173129070
4-aminonaphthalene-1-sulfonic acid
CID 6790
6-amino-2-methylpyridine-3-sulfonic acid
CID 97034584
5,8-diamino-4-hydroxynaphthalene-1-sulfonic acid
CID 86234936
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
CID 20504766
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylbenzene-1,2-disulfonic acid?
The IUPAC name of 4-amino-3-methylbenzene-1,2-disulfonic acid (CID 57282558) is 4-amino-3-methylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 4-amino-3-methylbenzene-1,2-disulfonic acid?
The canonical SMILES for 4-amino-3-methylbenzene-1,2-disulfonic acid is Cc1c(N)ccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 4-amino-3-methylbenzene-1,2-disulfonic acid?
The InChIKey is JSLHNTHMOTXJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6S2/c1-4-5(8)2-3-6(15(9,10)11)7(4)16(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 4-amino-3-methylbenzene-1,2-disulfonic acid?
4-amino-3-methylbenzene-1,2-disulfonic acid has a molecular weight of 267.28 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 57282558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).