Heptane-1,7-diyl bis(4-methylbenzenesulfonate)
Basic information
- CAS
40235-95-8- Standard SMILES
Cc1ccc(S(=O)(=O)OCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1- InChIKey
UKHINTOEWWXNAH-UHFFFAOYSA-N- Molecular formula
- C21H28O6S2
- Average molar mass
- 440.6 g/mol
- Monoisotopic mass
- 440.13273096
Names & identifiers
- Preferred name
- Heptane-1,7-diyl bis(4-methylbenzenesulfonate)
- IUPAC
- 7-(4-methylphenyl)sulfonyloxyheptyl 4-methylbenzenesulfonate
Names & synonyms
40235-95-8heptane-1,7-diyl bis(4-methylbenzenesulfonate)NSC134201,7-Heptanediol,1,7-bis(4-methylbenzenesulfonate)SCHEMBL3545668DTXSID40279617NSC-13420DS-008492Heptane-1,7-diyl bis(4-methylbenzene-1-sulfonate)
Database identifiers
- CAS
40235-95-8- PubChem CID
- 224705
- DTXSID
DTXSID40279617- Nikkaji
- J3.792.369I
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 588
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Related reactions
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Compound notes
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