2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate

C8H8F10O6S2 — CID 87128082

IUPAC2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCC(COS(=O)(=O)C(F)(F)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F10O6S2/c1-2-4(24-26(21,22)8(17,18)6(12,13)14)3-23-25(19,20)7(15,16)5(9,10)11/h4H,2-3H2,1H3
InChIKeyQSSZWSDFHNEACC-UHFFFAOYSA-N
MW454.26 g/mol
LogP2.77
Rot. Bonds8

About 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate

2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 87128082) has the molecular formula C8H8F10O6S2 and a molecular weight of 454.26 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID87128082
Molecular FormulaC8H8F10O6S2
Molecular Weight454.26 g/mol
Exact Mass453.96
IUPAC Name2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCC(COS(=O)(=O)C(F)(F)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F10O6S2/c1-2-4(24-26(21,22)8(17,18)6(12,13)14)3-23-25(19,20)7(15,16)5(9,10)11/h4H,2-3H2,1H3
InChIKeyQSSZWSDFHNEACC-UHFFFAOYSA-N
XLogP2.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575
ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
2-ethylsulfonyloxybutyl ethanesulfonate
CID 87128194
1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate
CID 22760240
2-methylpropyl trifluoromethanesulfonate
CID 639197
[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 177445546
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 56776505
prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128632
2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
CID 87127968
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
CID 86678303

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate (CID 87128082) is 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate is CCC(COS(=O)(=O)C(F)(F)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is QSSZWSDFHNEACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F10O6S2/c1-2-4(24-26(21,22)8(17,18)6(12,13)14)3-23-25(19,20)7(15,16)5(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate?
2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 454.26 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 87128082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).