Basic information
- CAS
3971-35-5- Standard SMILES
CCCCOC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)OCCCC)cc2)cc1- InChIKey
DMHQQKCWHVVMKL-UHFFFAOYSA-N- Molecular formula
- C22H26O6S
- Average molar mass
- 418.5 g/mol
- Monoisotopic mass
- 418.14500972
Names & identifiers
- Preferred name
- Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
- IUPAC
- butyl 4-(4-butoxycarbonylphenyl)sulfonylbenzoate
- English name
- 4,4'-Sulfonylbis(benzoic acid butyl) ester
- Molecular formula
- C22H26O6S
- Molecular weight
- 418.51
Names & synonyms
3971-35-5Benzoic acid, 4,4'-sulfonylbis-, dibutyl esterBenzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl esterNSC 404346AI3-180084,4'-Sulfonylbis(benzoic acid), dibutyl esterDTXSID30883924RefChem:565821DTXCID701023404dibutyl 4,4'-sulfonyldibenzoateNSC-4043464, dibutyl ester
Show more names
4,4'-Sulfonylbis(benzoic acid butyl) ester
NSC404346ENZ6J5NTV5SCHEMBL4926709DMHQQKCWHVVMKL-UHFFFAOYSA-N1,1'-Dibutyl 4,4'-sulfonylbis[benzoate]Benzoic acid,4'-sulfonylbis-, dibutyl ester4,4-Sulfonylbis(benzoic acid), dibutyl ester
Database identifiers
- CAS
3971-35-5- PubChem CID
- 77592
- DTXSID
DTXSID30883924- UNII
- ENZ6J5NTV5
- Nikkaji
- J421.700D
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 95.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 560
Physicochemical properties
- Boiling point
- 561.3 · 561.3±35.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- FDA UNII
- 6 J5NTV5 · ENZ6J5NTV5
- EPA Substance Registry System
- 4 · Benzoic acid, 4,4'-sulfonylbis-, dibutyl ester (3971-35-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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