[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate

C14H2F28O4S — CID 18995427

IUPAC[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)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/C14H2F28O4S/c15-2(16,1-45-47(43,44)14(40,41)42)12(36,37)46-13(38,39)10(31,32)8(27,28)6(23,24)4(19,20)3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35/h1H2
InChIKeyMRFAQWWZPPTTGQ-UHFFFAOYSA-N
MW798.18 g/mol
LogP8.33
Rot. Bonds14

About [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate

[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate (PubChem CID 18995427) has the molecular formula C14H2F28O4S and a molecular weight of 798.18 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate
PubChem CID18995427
Molecular FormulaC14H2F28O4S
Molecular Weight798.18 g/mol
Exact Mass797.92
IUPAC Name[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)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/C14H2F28O4S/c15-2(16,1-45-47(43,44)14(40,41)42)12(36,37)46-13(38,39)10(31,32)8(27,28)6(23,24)4(19,20)3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35/h1H2
InChIKeyMRFAQWWZPPTTGQ-UHFFFAOYSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.18
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate (CID 18995427) is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)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-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate?
The InChIKey is MRFAQWWZPPTTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F28O4S/c15-2(16,1-45-47(43,44)14(40,41)42)12(36,37)46-13(38,39)10(31,32)8(27,28)6(23,24)4(19,20)3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35/h1H2.
What are the key properties of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate?
[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate has a molecular weight of 798.18 g/mol, XLogP of 8.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).