2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C9H7F17O9S3 — CID 161150206

IUPAC2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)F)C(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.OCC(F)(F)C(F)F
InChIInChI=1S/C4H3F7O3S.C3H4F4O.C2F6O5S2/c5-2(6)3(7,8)1-14-15(12,13)4(9,10)11;4-2(5)3(6,7)1-8;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2H,1H2;2,8H,1H2;
InChIKeyUOOQQGSKBCWJGA-UHFFFAOYSA-N
MW678.31 g/mol
LogP3.33
Rot. Bonds8

About 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 161150206) has the molecular formula C9H7F17O9S3 and a molecular weight of 678.31 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID161150206
Molecular FormulaC9H7F17O9S3
Molecular Weight678.31 g/mol
Exact Mass677.90
IUPAC Name2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)F)C(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.OCC(F)(F)C(F)F
InChIInChI=1S/C4H3F7O3S.C3H4F4O.C2F6O5S2/c5-2(6)3(7,8)1-14-15(12,13)4(9,10)11;4-2(5)3(6,7)1-8;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2H,1H2;2,8H,1H2;
InChIKeyUOOQQGSKBCWJGA-UHFFFAOYSA-N
XLogP3.33
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluoropropyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23505222
3-bromosulfonyloxy-1,1,2,2-tetrafluoropropane
CID 151869532
2,2,3,3-tetrafluoropropan-1-ol;hydrate
CID 141297576
2,2,3,3-tetrafluoropropan-1-ol;2,2,2-trifluoroethanol
CID 160575602
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
CID 23236832
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 22760250
2-methylpropyl trifluoromethanesulfonate
CID 639197
(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
CID 139022830
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
CID 98041542
1,1,2,2-tetrafluoroethylsulfonyl 1,1,2,2-tetrafluoroethanesulfonate
CID 24775313
1,1,2,2-tetrafluoro-3-hydroperoxypropane
CID 162542165

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 161150206) is 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)F)C(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is UOOQQGSKBCWJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O3S.C3H4F4O.C2F6O5S2/c5-2(6)3(7,8)1-14-15(12,13)4(9,10)11;4-2(5)3(6,7)1-8;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2H,1H2;2,8H,1H2;.
What are the key properties of 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 678.31 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 161150206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).