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

C9H12FNO3S — CID 66553104

IUPAC2-[(3-fluorophenyl)methylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1cccc(F)c1
InChIInChI=1S/C9H12FNO3S/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)
InChIKeyYAVXRLCPJYFRHJ-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.80
Rot. Bonds5

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

2-[(3-fluorophenyl)methylamino]ethanesulfonic acid (PubChem CID 66553104) has the molecular formula C9H12FNO3S and a molecular weight of 233.26 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]ethanesulfonic acid
PubChem CID66553104
Molecular FormulaC9H12FNO3S
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name2-[(3-fluorophenyl)methylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1cccc(F)c1
InChIInChI=1S/C9H12FNO3S/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)
InChIKeyYAVXRLCPJYFRHJ-UHFFFAOYSA-N
XLogP0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.80
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

Ethanethiol, 2-benzylamino-
CID 136802
2-[(3-Methylphenyl)methylazaniumyl]ethanesulfonate
CID 72200946
4-(4-Fluorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 2767991
2-(benzylamino)-N-cyclohexylethanesulfonamide
CID 45479973
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
N-benzyl-2-(butylamino)ethanesulfonamide
CID 45479989
N-benzyltetrahydrothiophen-3-amine 1,1-dioxide
CID 2896541
2-Benzyl-1lambda6,2-thiazolidine-1,1-dione
CID 13493128
2-[(3-Chlorobenzyl)amino]ethanesulfonic Acid
CID 18439273
3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
CID 4386830
2-benzyl-4-methylidene-3H-thiazine 1,1-dioxide
CID 16060429
2-(benzylamino)-N-octylethanesulfonamide
CID 45479974

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid (CID 66553104) is 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid is O=S(=O)(O)CCNCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid?
The InChIKey is YAVXRLCPJYFRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3S/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-fluorophenyl)methylamino]ethanesulfonic acid?
2-[(3-fluorophenyl)methylamino]ethanesulfonic acid has a molecular weight of 233.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylamino]ethanesulfonic acid is sourced from PubChem (CID 66553104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).