3,5-Octadiyne-1,8-diol, 1,8-bis(4-methylbenzenesulfonate)
Basic information
- CAS
75225-56-8- Standard SMILES
Cc1ccc(S(=O)(=O)OCCC#CC#CCCOS(=O)(=O)c2ccc(C)cc2)cc1- InChIKey
AILBGTGGCKJLHW-UHFFFAOYSA-N- Molecular formula
- C22H22O6S2
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.08578076
Names & identifiers
- Preferred name
- 3,5-Octadiyne-1,8-diol, 1,8-bis(4-methylbenzenesulfonate)
- IUPAC
- 8-(4-methylphenyl)sulfonyloxyocta-3,5-diynyl 4-methylbenzenesulfonate
- English name
- 3,5-Octadiyne-1,8-diyl di-p-toluenesulfonate
- Molecular formula
- C22H22O6S2
- Molecular weight
- 446.54
Names & synonyms
75225-56-83,5-Octadiyne-1,8-diol, 1,8-bis(4-methylbenzenesulfonate)RefChem:272039SCHEMBL11138066DTXSID4011959218-{[(4-methylphenyl)sulfonyl]oxy}-3,5-octadiynyl 4-methylbenzenesulfonateAKOS024431622Octa-3,5-diyne-1,8-diyl bis(4-methylbenzene-1-sulfonate)3,5-Octadiyne-1,8-diyl di-p-toluenesulfonate
Database identifiers
- CAS
75225-56-8- PubChem CID
- 5220459
- DTXSID
DTXSID401195921- Nikkaji
- J480.584D
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 791
Physicochemical properties
- Boiling point
- 645.3 · 645.3±50.0 °C(Predicted)
- Density
- 1.295 · 1.295±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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