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

C9H12ClNO3S — CID 18439273

IUPAC2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1cccc(Cl)c1
InChIInChI=1S/C9H12ClNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKeyYIFAENIIGITJQU-UHFFFAOYSA-N
MW249.72 g/mol
LogP1.32
Rot. Bonds5

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

2-[(3-chlorophenyl)methylamino]ethanesulfonic acid (PubChem CID 18439273) has the molecular formula C9H12ClNO3S and a molecular weight of 249.72 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
PubChem CID18439273
Molecular FormulaC9H12ClNO3S
Molecular Weight249.72 g/mol
Exact Mass249.02
IUPAC Name2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1cccc(Cl)c1
InChIInChI=1S/C9H12ClNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKeyYIFAENIIGITJQU-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.32
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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Related Compounds

N-[(3-chlorophenyl)methyl]-2-fluoroethanamine
CID 80694369
N-[2-[(3-chlorophenyl)methylamino]ethyl]acetamide
CID 28710214
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
N-[(3-chlorophenyl)methyl]-2-hydroxyethanesulfonamide
CID 79579372
3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
CID 59771737
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
1-[2-[(3-chlorophenyl)methylamino]ethylamino]propan-2-ol
CID 4719833
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071
N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206859

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid (CID 18439273) is 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid is O=S(=O)(O)CCNCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid?
The InChIKey is YIFAENIIGITJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14).
What are the key properties of 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid?
2-[(3-chlorophenyl)methylamino]ethanesulfonic acid has a molecular weight of 249.72 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid is sourced from PubChem (CID 18439273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).