Basic information
- CAS
159950-96-6- Standard SMILES
Cc1ccc(S(=O)(=O)OI2OC(=O)c3ccccc32)cc1- InChIKey
UARYLZXFSPDNRZ-UHFFFAOYSA-N- Molecular formula
- C14H11IO5S
- Average molar mass
- 418.21 g/mol
- Monoisotopic mass
- 417.93719
Names & identifiers
- Preferred name
- 1-[[(4-Methylphenyl)sulphonyl]oxy]-1,2-benziodoxol-3(1H)-one
- IUPAC
- (3-oxo-1λ3,2-benziodoxol-1-yl) 4-methylbenzenesulfonate
- English name
- 1-[[(4-METHYLPHENYL)SULPHONYL]OXY]-1,2-BENZIODOXOL-3(1H)-ONE
- Molecular formula
- C14H11IO5S
- Molecular weight
- 418.2
Names & synonyms
159950-96-61-[[(4-Methylphenyl)sulphonyl]oxy]-1,2-benziodoxol-3(1H)-one(3-oxo-1lambda3,2-benziodoxol-1-yl) 4-methylbenzenesulfonate1,2-Benziodoxol-3(1H)-one, 1-[[(4-methylphenyl)sulfonyl]oxy]-DTXSID80404623AKOS015908539DB-0643161-[(4-Methylbenzene-1-sulfonyl)oxy]-1lambda~3~,2-benziodoxol-3(1H)-one3-Oxo-1lambda~3~,2-benziodoxol-1(3H)-yl 4-methylbenzene-1-sulfonate1-(Tosyloxy)-3H-1,2-benzoiodoxole-3-one
Database identifiers
- CAS
159950-96-6- PubChem CID
- 4589693
- DTXSID
DTXSID80404623- Nikkaji
- J770.155A
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 492
Physicochemical properties
- Melting point
- 178 · 178-180 °C (decomp)
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934999090
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
上海兰科化学有限公司021-61916491 15921747686 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…