2-(benzylamino)ethanesulfonic acid

C9H13NO3S — CID 13053017

IUPAC2-(benzylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1ccccc1
InChIInChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)
InChIKeyDRWVGXPRVWLEPQ-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.66
Rot. Bonds5

About 2-(benzylamino)ethanesulfonic acid

2-(benzylamino)ethanesulfonic acid (PubChem CID 13053017) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(benzylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(benzylamino)ethanesulfonic acid
PubChem CID13053017
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(benzylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1ccccc1
InChIInChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)
InChIKeyDRWVGXPRVWLEPQ-UHFFFAOYSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)ethanesulfonic acid?
The IUPAC name of 2-(benzylamino)ethanesulfonic acid (CID 13053017) is 2-(benzylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(benzylamino)ethanesulfonic acid?
The canonical SMILES for 2-(benzylamino)ethanesulfonic acid is O=S(=O)(O)CCNCc1ccccc1.
What is the InChIKey of 2-(benzylamino)ethanesulfonic acid?
The InChIKey is DRWVGXPRVWLEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13).
What are the key properties of 2-(benzylamino)ethanesulfonic acid?
2-(benzylamino)ethanesulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)ethanesulfonic acid is sourced from PubChem (CID 13053017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).