5-amino-2-(methylaminomethyl)benzenesulfonic acid

C8H12N2O3S — CID 18913445

IUPAC5-amino-2-(methylaminomethyl)benzenesulfonic acid
SMILESCNCc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C8H12N2O3S/c1-10-5-6-2-3-7(9)4-8(6)14(11,12)13/h2-4,10H,5,9H2,1H3,(H,11,12,13)
InChIKeyGLOKJWDOJCCNKU-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.23
Rot. Bonds3

About 5-amino-2-(methylaminomethyl)benzenesulfonic acid

5-amino-2-(methylaminomethyl)benzenesulfonic acid (PubChem CID 18913445) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-amino-2-(methylaminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-(methylaminomethyl)benzenesulfonic acid
PubChem CID18913445
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name5-amino-2-(methylaminomethyl)benzenesulfonic acid
SMILESCNCc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C8H12N2O3S/c1-10-5-6-2-3-7(9)4-8(6)14(11,12)13/h2-4,10H,5,9H2,1H3,(H,11,12,13)
InChIKeyGLOKJWDOJCCNKU-UHFFFAOYSA-N
XLogP0.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.23
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(methylaminomethyl)benzenesulfonic acid?
The IUPAC name of 5-amino-2-(methylaminomethyl)benzenesulfonic acid (CID 18913445) is 5-amino-2-(methylaminomethyl)benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-(methylaminomethyl)benzenesulfonic acid?
The canonical SMILES for 5-amino-2-(methylaminomethyl)benzenesulfonic acid is CNCc1ccc(N)cc1S(=O)(=O)O.
What is the InChIKey of 5-amino-2-(methylaminomethyl)benzenesulfonic acid?
The InChIKey is GLOKJWDOJCCNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-10-5-6-2-3-7(9)4-8(6)14(11,12)13/h2-4,10H,5,9H2,1H3,(H,11,12,13).
What are the key properties of 5-amino-2-(methylaminomethyl)benzenesulfonic acid?
5-amino-2-(methylaminomethyl)benzenesulfonic acid has a molecular weight of 216.26 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(methylaminomethyl)benzenesulfonic acid is sourced from PubChem (CID 18913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).