Basic information
- CAS
71806-08-1- Standard SMILES
Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]- InChIKey
KDYCRYLEINRJJK-UHFFFAOYSA-N- Molecular formula
- C15H15NO4S
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.07217913
Names & identifiers
- Preferred name
- Naphth[1,2-d]oxazolium, 2-methyl-1-(3-sulfopropyl)-, inner salt
- IUPAC
- 3-(2-methylbenzo[e][1,3]benzoxazol-1-ium-1-yl)propane-1-sulfonate
Names & synonyms
71806-08-1Naphth[1,2-d]oxazolium, 2-methyl-1-(3-sulfopropyl)-, inner saltSCHEMBL7254059KDYCRYLEINRJJK-UHFFFAOYSA-NDTXSID501173902MFCD001860672-METHYL-1-(3-SULFONATOPROPYL)NAPHTHO[1,2-D][1,3]OXAZOL-1-IUM3-(2-Methylnaphtho[1,2-d][1,3]oxazol-1-ium-1-yl)-1-propanesulfonateAKOS0016203673-(2-methylnaphtho[1,2-d][1,3]oxazol-1-ium-1-yl)propane-1-sulfonate
Database identifiers
- CAS
71806-08-1- PubChem CID
- 2827554
- DTXSID
DTXSID501173902- EC Number
- 615-481-8
- Nikkaji
- J3.781.540C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 447
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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