Butane-1,4-diyl bis(3-methylbutane-1-sulfonate)
Basic information
- CAS
4239-22-9- Standard SMILES
CC(C)CCS(=O)(=O)OCCCCOS(=O)(=O)CCC(C)C- InChIKey
KEPYZDUMSFZPSX-UHFFFAOYSA-N- Molecular formula
- C14H30O6S2
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.14838102
Names & identifiers
- Preferred name
- Butane-1,4-diyl bis(3-methylbutane-1-sulfonate)
- IUPAC
- 4-(3-methylbutylsulfonyloxy)butyl 3-methylbutane-1-sulfonate
- English name
- 1-Butanesulfonic acid (9CI), 3-methyl-, 1,4-butanediyl ester
- Molecular formula
- C14H30O6S2
- Molecular weight
- 358.51
Names & synonyms
4239-22-9butane-1,4-diyl bis(3-methylbutane-1-sulfonate)NSC23523CHEMBL1997968DTXSID10281929NSC-23523NCI60_0019001-Butanesulfonic acid (9CI), 1,4-butanediyl ester1-Butanesulfonic acid, 3-methyl-, 1,4-butanediyl ester (9CI)4-(3-methylbutylsulfonyloxy)butyl 3-methylbutane-1-sulfonate1-Butanesulfonic acid (9CI), 3-methyl-, 1,4-butanediyl ester
Database identifiers
- CAS
4239-22-9- PubChem CID
- 229685
- DTXSID
DTXSID10281929- ChEMBL
CHEMBL1997968
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 422
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Related reactions
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Compound notes
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