2-(aminomethyl)benzenesulfonic acid

C7H9NO3S — CID 23355520

IUPAC2-(aminomethyl)benzenesulfonic acid
SMILESNCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H9NO3S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H,9,10,11)
InChIKeyARPXGRXUCSVOEP-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.39
Rot. Bonds2

About 2-(aminomethyl)benzenesulfonic acid

2-(aminomethyl)benzenesulfonic acid (PubChem CID 23355520) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-(aminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(aminomethyl)benzenesulfonic acid
PubChem CID23355520
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name2-(aminomethyl)benzenesulfonic acid
SMILESNCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H9NO3S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H,9,10,11)
InChIKeyARPXGRXUCSVOEP-UHFFFAOYSA-N
XLogP0.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)benzenesulfonic acid?
The IUPAC name of 2-(aminomethyl)benzenesulfonic acid (CID 23355520) is 2-(aminomethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(aminomethyl)benzenesulfonic acid?
The canonical SMILES for 2-(aminomethyl)benzenesulfonic acid is NCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(aminomethyl)benzenesulfonic acid?
The InChIKey is ARPXGRXUCSVOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H,9,10,11).
What are the key properties of 2-(aminomethyl)benzenesulfonic acid?
2-(aminomethyl)benzenesulfonic acid has a molecular weight of 187.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)benzenesulfonic acid is sourced from PubChem (CID 23355520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).