3-(methylaminomethyl)benzenesulfonic acid

C8H11NO3S — CID 19897302

IUPAC3-(methylaminomethyl)benzenesulfonic acid
SMILESCNCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C8H11NO3S/c1-9-6-7-3-2-4-8(5-7)13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)
InChIKeyOTEDVBZCEUBOJV-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.65
Rot. Bonds3

About 3-(methylaminomethyl)benzenesulfonic acid

3-(methylaminomethyl)benzenesulfonic acid (PubChem CID 19897302) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(methylaminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(methylaminomethyl)benzenesulfonic acid
PubChem CID19897302
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name3-(methylaminomethyl)benzenesulfonic acid
SMILESCNCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C8H11NO3S/c1-9-6-7-3-2-4-8(5-7)13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)
InChIKeyOTEDVBZCEUBOJV-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 3-(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

Related Compounds

N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid
CID 23422983
3-(methylaminomethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 106060159
N-(4-iodophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106029553
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869
N-(4-fluorophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106061658
N-(4-chlorophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106060719
N-(2-bromophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106061147
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)benzenesulfonic acid?
The IUPAC name of 3-(methylaminomethyl)benzenesulfonic acid (CID 19897302) is 3-(methylaminomethyl)benzenesulfonic acid.
What is the SMILES notation for 3-(methylaminomethyl)benzenesulfonic acid?
The canonical SMILES for 3-(methylaminomethyl)benzenesulfonic acid is CNCc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(methylaminomethyl)benzenesulfonic acid?
The InChIKey is OTEDVBZCEUBOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-9-6-7-3-2-4-8(5-7)13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12).
What are the key properties of 3-(methylaminomethyl)benzenesulfonic acid?
3-(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 3-(methylaminomethyl)benzenesulfonic acid is sourced from PubChem (CID 19897302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).