2-(ethylaminomethyl)benzenesulfonic acid

C9H13NO3S — CID 57266166

IUPAC2-(ethylaminomethyl)benzenesulfonic acid
SMILESCCNCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-2-10-7-8-5-3-4-6-9(8)14(11,12)13/h3-6,10H,2,7H2,1H3,(H,11,12,13)
InChIKeyWCSJQAYTAHOJCD-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.04
Rot. Bonds4

About 2-(ethylaminomethyl)benzenesulfonic acid

2-(ethylaminomethyl)benzenesulfonic acid (PubChem CID 57266166) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(ethylaminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(ethylaminomethyl)benzenesulfonic acid
PubChem CID57266166
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(ethylaminomethyl)benzenesulfonic acid
SMILESCCNCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-2-10-7-8-5-3-4-6-9(8)14(11,12)13/h3-6,10H,2,7H2,1H3,(H,11,12,13)
InChIKeyWCSJQAYTAHOJCD-UHFFFAOYSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.04
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-(ethylaminomethyl)benzenesulfonic acid?
The IUPAC name of 2-(ethylaminomethyl)benzenesulfonic acid (CID 57266166) is 2-(ethylaminomethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(ethylaminomethyl)benzenesulfonic acid?
The canonical SMILES for 2-(ethylaminomethyl)benzenesulfonic acid is CCNCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(ethylaminomethyl)benzenesulfonic acid?
The InChIKey is WCSJQAYTAHOJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-10-7-8-5-3-4-6-9(8)14(11,12)13/h3-6,10H,2,7H2,1H3,(H,11,12,13).
What are the key properties of 2-(ethylaminomethyl)benzenesulfonic acid?
2-(ethylaminomethyl)benzenesulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminomethyl)benzenesulfonic acid is sourced from PubChem (CID 57266166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).