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

C10H13F9O9S3 — CID 21102693

IUPAC2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESCC(OS(=O)(=O)CC(F)(F)F)C(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H13F9O9S3/c1-6(27-30(22,23)4-9(14,15)16)7(28-31(24,25)5-10(17,18)19)2-26-29(20,21)3-8(11,12)13/h6-7H,2-5H2,1H3
InChIKeyDMYYKAHRWVWCBM-UHFFFAOYSA-N
MW544.39 g/mol
LogP1.47
Rot. Bonds11

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

2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21102693) has the molecular formula C10H13F9O9S3 and a molecular weight of 544.39 g/mol. Its IUPAC name is 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
PubChem CID21102693
Molecular FormulaC10H13F9O9S3
Molecular Weight544.39 g/mol
Exact Mass543.96
IUPAC Name2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESCC(OS(=O)(=O)CC(F)(F)F)C(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H13F9O9S3/c1-6(27-30(22,23)4-9(14,15)16)7(28-31(24,25)5-10(17,18)19)2-26-29(20,21)3-8(11,12)13/h6-7H,2-5H2,1H3
InChIKeyDMYYKAHRWVWCBM-UHFFFAOYSA-N
XLogP1.47
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
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 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (CID 21102693) is 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate is CC(OS(=O)(=O)CC(F)(F)F)C(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is DMYYKAHRWVWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9O9S3/c1-6(27-30(22,23)4-9(14,15)16)7(28-31(24,25)5-10(17,18)19)2-26-29(20,21)3-8(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 544.39 g/mol, XLogP of 1.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).