2-amino-4-methylbenzenesulfonic acid;methanamine

C8H14N2O3S — CID 19738432

IUPAC2-amino-4-methylbenzenesulfonic acid;methanamine
SMILESCN.Cc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C7H9NO3S.CH5N/c1-5-2-3-7(6(8)4-5)12(9,10)11;1-2/h2-4H,8H2,1H3,(H,9,10,11);2H2,1H3
InChIKeyYOMPKCNQFGJWAM-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.40
Rot. Bonds1

About 2-amino-4-methylbenzenesulfonic acid;methanamine

2-amino-4-methylbenzenesulfonic acid;methanamine (PubChem CID 19738432) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-amino-4-methylbenzenesulfonic acid;methanamine.

Molecular Properties

Compound Name2-amino-4-methylbenzenesulfonic acid;methanamine
PubChem CID19738432
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name2-amino-4-methylbenzenesulfonic acid;methanamine
SMILESCN.Cc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C7H9NO3S.CH5N/c1-5-2-3-7(6(8)4-5)12(9,10)11;1-2/h2-4H,8H2,1H3,(H,9,10,11);2H2,1H3
InChIKeyYOMPKCNQFGJWAM-UHFFFAOYSA-N
XLogP0.40
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175222790
CID 175222790
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54080223
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
2-amino-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 62333869
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
potassium 5-methyl-2-sulfophenolate
CID 101301357
1-(2-amino-4-methylphenyl)sulfonylpropan-2-ol
CID 107889485
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2-amino-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43258900
2-amino-4-(aminomethyl)benzenesulfonic acid
CID 18798206

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylbenzenesulfonic acid;methanamine?
The IUPAC name of 2-amino-4-methylbenzenesulfonic acid;methanamine (CID 19738432) is 2-amino-4-methylbenzenesulfonic acid;methanamine.
What is the SMILES notation for 2-amino-4-methylbenzenesulfonic acid;methanamine?
The canonical SMILES for 2-amino-4-methylbenzenesulfonic acid;methanamine is CN.Cc1ccc(S(=O)(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-methylbenzenesulfonic acid;methanamine?
The InChIKey is YOMPKCNQFGJWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S.CH5N/c1-5-2-3-7(6(8)4-5)12(9,10)11;1-2/h2-4H,8H2,1H3,(H,9,10,11);2H2,1H3.
What are the key properties of 2-amino-4-methylbenzenesulfonic acid;methanamine?
2-amino-4-methylbenzenesulfonic acid;methanamine has a molecular weight of 218.28 g/mol, XLogP of 0.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylbenzenesulfonic acid;methanamine is sourced from PubChem (CID 19738432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).