CAS 5469-66-9 3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate (HCID 230370)

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Basic information

CAS: 5469-66-9
Standard SMILES: Cc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ODVREDGIWSDQFD-UHFFFAOYSA-N
Molecular formula: C17H20O6S2
Average molar mass: 384.5 g/mol
Monoisotopic mass: 384.07013036

Names & identifiers

Preferred name: 3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
IUPAC: 3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
English name: 1,3-PROPANEDIOL DI-P-TOLUENESULFONATE
Molecular formula: C17H20O6S2
Molecular weight: 384.47

Names & synonyms

3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonateRefChem:493333611-186-35469-66-91,3-Bis(tosyloxy)propanepropane-1,3-diyl bis(4-methylbenzenesulfonate)1,3-Propanediol di-p-toluenesulfonate1,3-Propanediol di-p-tosylateMFCD00013392C17H20O6S2Trimethylene Glycol DitosylateDTXSID10282254

Show more names

Tos-Pr-OTos1,3-PROPANEDIOL DITOSYLATEpropane-1,3-diol ditosylate1,3-Bis(tosyloxy)propane >1,3-PROPANEDIOL-DI-4-TOSYLATE1,3-BIS(TOSYLOXY)PROPANE 98+%PropanedioldiptoluenesulfonatePROPANE-1,3-DIOL-DI-4-TOSYLATE

AKOS000276687CS-W0117531,3-propanediyl di-p-toluenesulphonateTrimethylene Glycol Bis(p-toluenesulfonate)3-[(4-methylbenzenesulfonyl)oxy]propyl 4-methylbenzene-1-sulfonate1,3-Propanediol-di-4-tosylateNSC25205propane-1,3-di-Tos

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 104 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 532

Physicochemical properties

Melting point: 90 · 90-92 °C(lit.)
Boiling point: 563.1 · 563.1±38.0 °C(Predicted)
Density: 1.3 · 1.300±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
InChI: 1S/C17H20O6S2/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
InChIKey: ODVREDGIWSDQFD-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2
CAS DataBase Reference: 5469 · 5469-66-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335