[4-(Methylsulfonylsulfanylmethyl)phenyl]methanol
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Basic information
- CAS
887406-47-5- Standard SMILES
CS(=O)(=O)SCc1ccc(CO)cc1- InChIKey
GMXLIEXWALUYMT-UHFFFAOYSA-N- Molecular formula
- C9H12O3S2
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.02278659
Names & identifiers
- Preferred name
- [4-(Methylsulfonylsulfanylmethyl)phenyl]methanol
- IUPAC
- [4-(methylsulfonylsulfanylmethyl)phenyl]methanol
- English name
- 4-(HYDROXYMETHYL)BENZYL METHANETHIOSULFONATE
- Molecular formula
- C9H12O3S2
- Molecular weight
- 232.32
Names & synonyms
887406-47-54-(HYDROXYMETHYL)BENZYL METHANETHIOSULFONATE[4-(methylsulfonylsulfanylmethyl)phenyl]methanolDTXSID50400056AKOS030239654S-{[4-(Hydroxymethyl)phenyl]methyl} methanesulfonothioateMTSHMBMethanesulfonothioic Acid S-[[4-(HydroxyMethyl)phenyl]Methyl] Ester
Database identifiers
- CAS
887406-47-5- PubChem CID
- 4157533
- DTXSID
DTXSID50400056
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 77 · 77-79°C
- Boiling point
- 461.8 · 461.8±33.0 °C(Predicted)
- Density
- 1.358 · 1.358±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Acetone, Chloroform, Dichloromethane, Ethanol, Methanol
- form
- Solid
- pka
- 14.31 · 14.31±0.10(Predicted)
- color
- White
- CAS DataBase Reference
- 887406 · 887406-47-5
Chemistry & industry
Applications
UsesReacts specifically and rapidly with thiols to form mixed disulfides.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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