2-(methylaminomethyl)benzenesulfonic acid

C8H11NO3S — CID 11229425

IUPAC2-(methylaminomethyl)benzenesulfonic acid
SMILESCNCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H11NO3S/c1-9-6-7-4-2-3-5-8(7)13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)
InChIKeyZRVZKDPELNAYCO-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.65
Rot. Bonds3

About 2-(methylaminomethyl)benzenesulfonic acid

2-(methylaminomethyl)benzenesulfonic acid (PubChem CID 11229425) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(methylaminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(methylaminomethyl)benzenesulfonic acid
PubChem CID11229425
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-(methylaminomethyl)benzenesulfonic acid
SMILESCNCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H11NO3S/c1-9-6-7-4-2-3-5-8(7)13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)
InChIKeyZRVZKDPELNAYCO-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(methylaminomethyl)benzenesulfonic 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 2-(methylaminomethyl)benzenesulfonic acid?
The IUPAC name of 2-(methylaminomethyl)benzenesulfonic acid (CID 11229425) is 2-(methylaminomethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(methylaminomethyl)benzenesulfonic acid?
The canonical SMILES for 2-(methylaminomethyl)benzenesulfonic acid is CNCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(methylaminomethyl)benzenesulfonic acid?
The InChIKey is ZRVZKDPELNAYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-9-6-7-4-2-3-5-8(7)13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12).
What are the key properties of 2-(methylaminomethyl)benzenesulfonic acid?
2-(methylaminomethyl)benzenesulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)benzenesulfonic acid is sourced from PubChem (CID 11229425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).