3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate

C10H13F9O9S3 — CID 21102724

IUPAC3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCC(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H13F9O9S3/c11-8(12,13)4-29(20,21)26-2-1-7(28-31(24,25)6-10(17,18)19)3-27-30(22,23)5-9(14,15)16/h7H,1-6H2
InChIKeyVQBIIEZSDPIHOI-UHFFFAOYSA-N
MW544.39 g/mol
LogP1.47
Rot. Bonds12

About 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate

3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21102724) has the molecular formula C10H13F9O9S3 and a molecular weight of 544.39 g/mol. Its IUPAC name is 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
PubChem CID21102724
Molecular FormulaC10H13F9O9S3
Molecular Weight544.39 g/mol
Exact Mass543.96
IUPAC Name3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCC(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H13F9O9S3/c11-8(12,13)4-29(20,21)26-2-1-7(28-31(24,25)6-10(17,18)19)3-27-30(22,23)5-9(14,15)16/h7H,1-6H2
InChIKeyVQBIIEZSDPIHOI-UHFFFAOYSA-N
XLogP1.47
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (CID 21102724) is 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCCC(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is VQBIIEZSDPIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9O9S3/c11-8(12,13)4-29(20,21)26-2-1-7(28-31(24,25)6-10(17,18)19)3-27-30(22,23)5-9(14,15)16/h7H,1-6H2.
What are the key properties of 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 544.39 g/mol, XLogP of 1.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).