tridecyl trifluoromethyl sulfate

C14H27F3O4S — CID 151934359

IUPACtridecyl trifluoromethyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C14H27F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-22(18,19)21-14(15,16)17/h2-13H2,1H3
InChIKeySZLVJYVLQMYTAG-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.10
Rot. Bonds14

About tridecyl trifluoromethyl sulfate

tridecyl trifluoromethyl sulfate (PubChem CID 151934359) has the molecular formula C14H27F3O4S and a molecular weight of 348.43 g/mol. Its IUPAC name is tridecyl trifluoromethyl sulfate.

Molecular Properties

Compound Nametridecyl trifluoromethyl sulfate
PubChem CID151934359
Molecular FormulaC14H27F3O4S
Molecular Weight348.43 g/mol
Exact Mass348.16
IUPAC Nametridecyl trifluoromethyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C14H27F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-22(18,19)21-14(15,16)17/h2-13H2,1H3
InChIKeySZLVJYVLQMYTAG-UHFFFAOYSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tridecyl trifluoromethyl sulfate?
The IUPAC name of tridecyl trifluoromethyl sulfate (CID 151934359) is tridecyl trifluoromethyl sulfate.
What is the SMILES notation for tridecyl trifluoromethyl sulfate?
The canonical SMILES for tridecyl trifluoromethyl sulfate is CCCCCCCCCCCCCOS(=O)(=O)OC(F)(F)F.
What is the InChIKey of tridecyl trifluoromethyl sulfate?
The InChIKey is SZLVJYVLQMYTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-22(18,19)21-14(15,16)17/h2-13H2,1H3.
What are the key properties of tridecyl trifluoromethyl sulfate?
tridecyl trifluoromethyl sulfate has a molecular weight of 348.43 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl trifluoromethyl sulfate is sourced from PubChem (CID 151934359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).