Dimethyl 2-[(phenylsulfonyl)methyl]-2-butenedioate
Basic information
- CAS
80367-77-7- Standard SMILES
COC(=O)/C=C(\CS(=O)(=O)c1ccccc1)C(=O)OC- InChIKey
SQBOUTLGRDKZNT-CSKARUKUSA-N- Molecular formula
- C13H14O6S
- Average molar mass
- 298.31 g/mol
- Monoisotopic mass
- 298.05110934
Names & identifiers
- Preferred name
- Dimethyl 2-[(phenylsulfonyl)methyl]-2-butenedioate
- IUPAC
- dimethyl (Z)-2-(benzenesulfonylmethyl)but-2-enedioate
- English name
- dimethyl 2-[(phenylsulfonyl)methyl]-2-butenedioate
- Molecular formula
- C13H14O6S
- Molecular weight
- 298.31
Names & synonyms
dimethyl 2-[(phenylsulfonyl)methyl]-2-butenedioatedimethyl (Z)-2-(benzenesulfonylmethyl)but-2-enedioateAO-013/13686001
Database identifiers
- CAS
80367-77-7- PubChem CID
- 6008570
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 95.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 479
Physicochemical properties
- Boiling point
- 472.929 · 472.929±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
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Compound notes
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