Basic information
- Standard SMILES
CCCCCCCCCCCCCOS(=O)(=O)O- InChIKey
QTUIJRIDZOSXHJ-UHFFFAOYSA-N- Molecular formula
- C13H28O4S
- Average molar mass
- 280.43 g/mol
- Monoisotopic mass
- 280.17083038
Names & identifiers
- Preferred name
- Tridecyl hydrogen sulfate
- IUPAC
- tridecyl hydrogen sulfate
- English name
- Sulfuric acid hydrogen tridecyl ester
- Molecular formula
- C13H28O4S
- Molecular weight
- 280.42
Names & synonyms
tridecyl hydrogen sulfateDTXSID20480327328-26-9RefChem:386072DTXCID908779TridecylsulfatC13-Alkyl sulfateSCHEMBL44523C13-ASCHEMBL1208311NS000140931-Tridecanol, 1-(hydrogen sulfate)
Show more names
Sulfuric acid hydrogen tridecyl ester
Database identifiers
- CAS
68611-55-2、7328-26-9- PubChem CID
- 18191
- DTXSID
DTXSID2048032- ChEMBL
CHEMBL1208311- Nikkaji
- J140.471G
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 13
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 257
Experimental & physicochemical properties
SurfactantsSurfactant -> linear alkylbenzyl sulfonate (LAS)
Collision Cross Section170.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4042418]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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