Basic information
- CAS
27999-97-9- Standard SMILES
Cc1ccc(S(=O)(=O)OC2CCSCC2)cc1- InChIKey
GDJWDLUJZROSRN-UHFFFAOYSA-N- Molecular formula
- C12H16O3S2
- Average molar mass
- 272.4 g/mol
- Monoisotopic mass
- 272.05408637
Names & identifiers
- Preferred name
- Tetrahydro-2h-thiopyran-4-yl 4-methylbenzenesulfonate
- IUPAC
- thian-4-yl 4-methylbenzenesulfonate
- English name
- Benzenesulfonic acid,4-methyl-, tetrahydro-2H-thiopyran-4-yl ester
- Molecular formula
- C12H16O3S2
- Molecular weight
- 272.38
Names & synonyms
27999-97-9tetrahydro-2h-thiopyran-4-yl 4-methylbenzenesulfonatethian-4-yl 4-methylbenzene-1-sulfonatetetrahydro-2H-thiopyran-4-yl-4-methylbenzenesulfonateMFCD23143174thian-4-yl 4-methylbenzenesulfonateNSC112808SCHEMBL718035DTXSID00296946GDJWDLUJZROSRN-UHFFFAOYSA-NC12H16O3S24-(p-methylphenylsulfonyloxy)thiane
Show more names
2H-Thiopyran-4-ol, tetrahydro-, 4-methylbenzenesulfonate
Benzenesulfonic acid,4-methyl-, tetrahydro-2H-thiopyran-4-yl esterAKOS016347805NSC-112808BS-32212DB-126198tetrahydrothiopyran-4-yl 4-methylbenzenesulfonatetetrahydro-2h-thiopyran-4-yl4-methylbenzenesulfonateTetrahydro-4H-thiopyran-4-yl 4-methylphenylsulfonate
Database identifiers
- CAS
27999-97-9- PubChem CID
- 270400
- DTXSID
DTXSID00296946
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 77.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Boiling point
- 426.3 · 426.3±38.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Related reactions
5 records
Compound notes
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