4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid

C14H17NO5S — CID 22054466

IUPAC4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCc1ccc(O)c(O)c1
InChIInChI=1S/C7H9NO2.C7H8O3S/c8-4-5-1-2-6(9)7(10)3-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,9-10H,4,8H2;2-5H,1H3,(H,8,9,10)
InChIKeyCGYMZQQWBJUGLK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.80
Rot. Bonds2

About 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid

4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid (PubChem CID 22054466) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid
PubChem CID22054466
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCc1ccc(O)c(O)c1
InChIInChI=1S/C7H9NO2.C7H8O3S/c8-4-5-1-2-6(9)7(10)3-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,9-10H,4,8H2;2-5H,1H3,(H,8,9,10)
InChIKeyCGYMZQQWBJUGLK-UHFFFAOYSA-N
XLogP1.80
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic 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-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid?
The IUPAC name of 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid (CID 22054466) is 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid?
The InChIKey is CGYMZQQWBJUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C7H8O3S/c8-4-5-1-2-6(9)7(10)3-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,9-10H,4,8H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid?
4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid has a molecular weight of 311.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzene-1,2-diol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22054466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).