Basic information
- CAS
3761-60-2- Standard SMILES
CC(COc1ccc(C(C)(C)C)cc1)OCC(C)OS(=O)OCCCl- InChIKey
RNLHIRMFNJWZSE-UHFFFAOYSA-N- Molecular formula
- C18H29ClO5S
- Average molar mass
- 392.9 g/mol
- Monoisotopic mass
- 392.14242271
Names & identifiers
- Preferred name
- 2-Chloroethyl 2-(2-(4-(1,1-dimethylethyl)phenoxy)-1-methylethoxy)-1-methylethyl sulfuroate
- IUPAC
- 1-[1-(4-tert-butylphenoxy)propan-2-yloxy]propan-2-yl 2-chloroethyl sulfite
- English name
- Sulfurous acid, ester, 2-chloroethyl-2-[2-[4-(1,1-dimethylethyl)phenoxy]-1-methylethoxy]-1-methylethyl ester
- Molecular formula
- C18H29ClO5S
- Molecular weight
- 392.94
Names & synonyms
3761-60-22-Chloroethyl 2-(2-(4-(1,1-dimethylethyl)phenoxy)-1-methylethoxy)-1-methylethyl sulfuroateSulfurous acid, 2-chloroethyl 2-[2-[4-(1,1-dimethylethyl)phenoxy]-1-methylethoxy]-1-methylethyl esterSulfurous acid, 2-chloroethyl 2-(2-(4-(1,1-dimethylethyl)phenoxy)-1-methylethoxy)-1-methylethyl esterDTXSID80958656RNLHIRMFNJWZSE-UHFFFAOYSA-N1-{[1-(4-TERT-BUTYLPHENOXY)PROPAN-2-YL]OXY}PROPAN-2-YL 2-CHLOROETHYL SULFITEPPPSOW-9Sulfurous acid 2-chloroethyl 2-[2-[4-(1,1-dimethylethyl)phenyloxy]-1-methylethyloxy]-1-methylethyl esterSulfurous acid, ester, 2-chloroethyl-2-[2-[4-(1,1-dimethylethyl)phenoxy]-1-methylethoxy]-1-methylethyl ester
Database identifiers
- CAS
3761-60-2- PubChem CID
- 19581
- DTXSID
DTXSID80958656- Nikkaji
- J8.244I
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 380
Physicochemical properties
- Boiling point
- 479 · 479.0±45.0 °C(Predicted)
- Density
- 1.168 · 1.168±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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