Basic information
- Standard SMILES
CCCCCCOS(=O)(=O)O- InChIKey
IDUWTCGPAPTSFB-UHFFFAOYSA-N- Molecular formula
- C6H14O4S
- Average molar mass
- 182.24 g/mol
- Monoisotopic mass
- 182.06127993
Overview
hexyloxysulfonic acid has been reported in Colossendeis angusta and Aplidium turbinatum with data available.
Names & identifiers
- Preferred name
- Sulfuric acid monohexyl ester
- IUPAC
- hexyl hydrogen sulfate
- English name
- 1-Hexanol sulfate
- Molecular formula
- C6H14O4S
- Molecular weight
- 182.24
Names & synonyms
sulfuric acid monohexyl esterRefChem:932391hexyl hydrogen sulfate3233-49-6Sulfuric acid, monohexyl esterMonohexyl sulfatehexylsulfuric acidstarbld0024710SCHEMBL186596SCHEMBL456205C8NR5E45D3SCHEMBL8756599
Show more names
1-Hexanol sulfateSulfuric acid hydrogen hexyl ester
CHEMBL1207929SCHEMBL16446039DTXSID60862868IDUWTCGPAPTSFB-UHFFFAOYSA-N
Database identifiers
- CAS
3233-49-6- PubChem CID
- 75157
- DTXSID
DTXSID60862868- ChEMBL
CHEMBL1207929- UNII
- C8NR5E45D3
- Nikkaji
- J140.465B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Boiling point
- 125.3 °C · 125.3 °C(Press: 2 Torr)
- Density
- 1.0039 g/cm3 · 1.0039 g/cm3(Temp: 25 °C)
- pka
- -3.22 · -3.22±0.18(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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