3-(methylaminomethyl)benzenesulfinic acid

C8H11NO2S — CID 67557594

IUPAC3-(methylaminomethyl)benzenesulfinic acid
SMILESCNCc1cccc(S(=O)O)c1
InChIInChI=1S/C8H11NO2S/c1-9-6-7-3-2-4-8(5-7)12(10)11/h2-5,9H,6H2,1H3,(H,10,11)
InChIKeyQWUVKGWWWIGKBE-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.99
Rot. Bonds3

About 3-(methylaminomethyl)benzenesulfinic acid

3-(methylaminomethyl)benzenesulfinic acid (PubChem CID 67557594) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(methylaminomethyl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(methylaminomethyl)benzenesulfinic acid
PubChem CID67557594
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-(methylaminomethyl)benzenesulfinic acid
SMILESCNCc1cccc(S(=O)O)c1
InChIInChI=1S/C8H11NO2S/c1-9-6-7-3-2-4-8(5-7)12(10)11/h2-5,9H,6H2,1H3,(H,10,11)
InChIKeyQWUVKGWWWIGKBE-UHFFFAOYSA-N
XLogP0.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)benzenesulfinic acid?
The IUPAC name of 3-(methylaminomethyl)benzenesulfinic acid (CID 67557594) is 3-(methylaminomethyl)benzenesulfinic acid.
What is the SMILES notation for 3-(methylaminomethyl)benzenesulfinic acid?
The canonical SMILES for 3-(methylaminomethyl)benzenesulfinic acid is CNCc1cccc(S(=O)O)c1.
What is the InChIKey of 3-(methylaminomethyl)benzenesulfinic acid?
The InChIKey is QWUVKGWWWIGKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-9-6-7-3-2-4-8(5-7)12(10)11/h2-5,9H,6H2,1H3,(H,10,11).
What are the key properties of 3-(methylaminomethyl)benzenesulfinic acid?
3-(methylaminomethyl)benzenesulfinic acid has a molecular weight of 185.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)benzenesulfinic acid is sourced from PubChem (CID 67557594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).