5-(aminomethyl)-2-methylbenzenesulfonic acid

C8H11NO3S — CID 87293680

IUPAC5-(aminomethyl)-2-methylbenzenesulfonic acid
SMILESCc1ccc(CN)cc1S(=O)(=O)O
InChIInChI=1S/C8H11NO3S/c1-6-2-3-7(5-9)4-8(6)13(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12)
InChIKeyGIXBRXWOBRPHQW-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.70
Rot. Bonds2

About 5-(aminomethyl)-2-methylbenzenesulfonic acid

5-(aminomethyl)-2-methylbenzenesulfonic acid (PubChem CID 87293680) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-(aminomethyl)-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2-methylbenzenesulfonic acid
PubChem CID87293680
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name5-(aminomethyl)-2-methylbenzenesulfonic acid
SMILESCc1ccc(CN)cc1S(=O)(=O)O
InChIInChI=1S/C8H11NO3S/c1-6-2-3-7(5-9)4-8(6)13(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12)
InChIKeyGIXBRXWOBRPHQW-UHFFFAOYSA-N
XLogP0.70
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.70
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 5-(aminomethyl)-2-methylbenzenesulfonic acid?
The IUPAC name of 5-(aminomethyl)-2-methylbenzenesulfonic acid (CID 87293680) is 5-(aminomethyl)-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(aminomethyl)-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-(aminomethyl)-2-methylbenzenesulfonic acid is Cc1ccc(CN)cc1S(=O)(=O)O.
What is the InChIKey of 5-(aminomethyl)-2-methylbenzenesulfonic acid?
The InChIKey is GIXBRXWOBRPHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-6-2-3-7(5-9)4-8(6)13(10,11)12/h2-4H,5,9H2,1H3,(H,10,11,12).
What are the key properties of 5-(aminomethyl)-2-methylbenzenesulfonic acid?
5-(aminomethyl)-2-methylbenzenesulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-methylbenzenesulfonic acid is sourced from PubChem (CID 87293680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).