3-(2-Amino-4-methylphenoxy)propanesulphonic acid
Basic information
- CAS
79392-40-8- Standard SMILES
Cc1ccc(OCCCS(=O)(=O)O)c(N)c1- InChIKey
XPVVBMXZTSOIQD-UHFFFAOYSA-N- Molecular formula
- C10H15NO4S
- Average molar mass
- 245.3 g/mol
- Monoisotopic mass
- 245.07217913
Names & identifiers
- Preferred name
- 3-(2-Amino-4-methylphenoxy)propanesulphonic acid
- IUPAC
- 3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
- English name
- 3-(2-amino-4-methylphenoxy)propanesulphonic acid
- Molecular formula
- C10H15NO4S
- Molecular weight
- 245.3
Names & synonyms
79392-40-83-(2-Amino-4-methylphenoxy)propanesulphonic acid3-(2-amino-4-methylphenoxy)propane-1-sulfonic acidEINECS 279-145-93-(2-Amino-4-methylphenoxy)-1-propanesulfonic acid8TQ37V8D2JSCHEMBL1485984XPVVBMXZTSOIQD-UHFFFAOYSA-NDTXSID4010004472-(3-Sulfopropoxy)-5-methylanilineNS00060572Benzenepropanesulfonic acid, 2-amino-4-methyl-
Show more names
3-(2-amino-4-methylphenoxy)propan-1-sulfonic acid1-Propanesulfonic acid,3-(2-amino-4-methylphenoxy)-
1-Propanesulfonic acid, 3-(2-amino-4-methylphenoxy)-
Database identifiers
- CAS
79392-40-8- PubChem CID
- 3018829
- DTXSID
DTXSID401000447- UNII
- 8TQ37V8D2J
- EC Number
- 279-145-9
- Nikkaji
- J319.264D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Density
- 1.336 · 1.336±0.06 g/cm3(Predicted)
- pka
- 1.61 · 1.61±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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