4-methyl-2-(methylamino)benzene-1,3-disulfonic acid

C8H11NO6S2 — CID 123853688

IUPAC4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
SMILESCNc1c(S(=O)(=O)O)ccc(C)c1S(=O)(=O)O
InChIInChI=1S/C8H11NO6S2/c1-5-3-4-6(16(10,11)12)7(9-2)8(5)17(13,14)15/h3-4,9H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyIEHQKQOWDVJJFS-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.53
Rot. Bonds3

About 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid

4-methyl-2-(methylamino)benzene-1,3-disulfonic acid (PubChem CID 123853688) has the molecular formula C8H11NO6S2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
PubChem CID123853688
Molecular FormulaC8H11NO6S2
Molecular Weight281.31 g/mol
Exact Mass281.00
IUPAC Name4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
SMILESCNc1c(S(=O)(=O)O)ccc(C)c1S(=O)(=O)O
InChIInChI=1S/C8H11NO6S2/c1-5-3-4-6(16(10,11)12)7(9-2)8(5)17(13,14)15/h3-4,9H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyIEHQKQOWDVJJFS-UHFFFAOYSA-N
XLogP0.53
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(methylamino)benzene-1,3-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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid?
The IUPAC name of 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid (CID 123853688) is 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid is CNc1c(S(=O)(=O)O)ccc(C)c1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid?
The InChIKey is IEHQKQOWDVJJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6S2/c1-5-3-4-6(16(10,11)12)7(9-2)8(5)17(13,14)15/h3-4,9H,1-2H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid?
4-methyl-2-(methylamino)benzene-1,3-disulfonic acid has a molecular weight of 281.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(methylamino)benzene-1,3-disulfonic acid is sourced from PubChem (CID 123853688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).