2-[(3-methylphenyl)methylamino]ethanesulfonic acid

C10H15NO3S — CID 66553106

IUPAC2-[(3-methylphenyl)methylamino]ethanesulfonic acid
SMILESCc1cccc(CNCCS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO3S/c1-9-3-2-4-10(7-9)8-11-5-6-15(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)
InChIKeyKFWFDYYSPMOXBY-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.97
Rot. Bonds5

About 2-[(3-methylphenyl)methylamino]ethanesulfonic acid

2-[(3-methylphenyl)methylamino]ethanesulfonic acid (PubChem CID 66553106) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylamino]ethanesulfonic acid
PubChem CID66553106
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-[(3-methylphenyl)methylamino]ethanesulfonic acid
SMILESCc1cccc(CNCCS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO3S/c1-9-3-2-4-10(7-9)8-11-5-6-15(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)
InChIKeyKFWFDYYSPMOXBY-UHFFFAOYSA-N
XLogP0.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.97
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-[(3-methylphenyl)methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(3-methylphenyl)methylamino]ethanesulfonic acid (CID 66553106) is 2-[(3-methylphenyl)methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-methylphenyl)methylamino]ethanesulfonic acid is Cc1cccc(CNCCS(=O)(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylamino]ethanesulfonic acid?
The InChIKey is KFWFDYYSPMOXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-9-3-2-4-10(7-9)8-11-5-6-15(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14).
What are the key properties of 2-[(3-methylphenyl)methylamino]ethanesulfonic acid?
2-[(3-methylphenyl)methylamino]ethanesulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylamino]ethanesulfonic acid is sourced from PubChem (CID 66553106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).