(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate

C8H2F16O5S — CID 139713803

IUPAC(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F16O5S/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(25,26)29-30(27,28)8(22,23)24/h25-26H
InChIKeyWSYLGGMNASAAIA-UHFFFAOYSA-N
MW514.13 g/mol
LogP3.23
Rot. Bonds7

About (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate

(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate (PubChem CID 139713803) has the molecular formula C8H2F16O5S and a molecular weight of 514.13 g/mol. Its IUPAC name is (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate
PubChem CID139713803
Molecular FormulaC8H2F16O5S
Molecular Weight514.13 g/mol
Exact Mass513.94
IUPAC Name(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F16O5S/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(25,26)29-30(27,28)8(22,23)24/h25-26H
InChIKeyWSYLGGMNASAAIA-UHFFFAOYSA-N
XLogP3.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.13
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

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CID 91131114
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
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CID 12067461
1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-ol
CID 87401699
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosan-2-ol
CID 139882663
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecan-2-ol
CID 141075159
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CID 174625555
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CID 175096484
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-dihydroxyoctanoic acid
CID 150355855
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652

Frequently Asked Questions

What is the IUPAC name of (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate?
The IUPAC name of (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate (CID 139713803) is (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate?
The canonical SMILES for (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate is O=S(=O)(OC(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate?
The InChIKey is WSYLGGMNASAAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F16O5S/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(25,26)29-30(27,28)8(22,23)24/h25-26H.
What are the key properties of (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate?
(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate has a molecular weight of 514.13 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate is sourced from PubChem (CID 139713803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).