1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate

C11H2F22O3S — CID 91131114

IUPAC1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)(F)CC(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/C11H2F22O3S/c12-2(13,1-3(14,15)36-37(34,35)11(31,32)33)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1H2
InChIKeyMLKOXLINJOTRKR-UHFFFAOYSA-N
MW632.16 g/mol
LogP6.84
Rot. Bonds10

About 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate

1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate (PubChem CID 91131114) has the molecular formula C11H2F22O3S and a molecular weight of 632.16 g/mol. Its IUPAC name is 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate
PubChem CID91131114
Molecular FormulaC11H2F22O3S
Molecular Weight632.16 g/mol
Exact Mass631.94
IUPAC Name1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)(F)CC(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/C11H2F22O3S/c12-2(13,1-3(14,15)36-37(34,35)11(31,32)33)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1H2
InChIKeyMLKOXLINJOTRKR-UHFFFAOYSA-N
XLogP6.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate
CID 139713803
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 98463141
5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460
[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate
CID 18995437
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CID 3016044
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
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-tricosafluoro-13,13-dimethyltetradecane
CID 167303631
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
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 162396533

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate?
The IUPAC name of 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate (CID 91131114) is 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate.
What is the SMILES notation for 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate?
The canonical SMILES for 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate is O=S(=O)(OC(F)(F)CC(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 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate?
The InChIKey is MLKOXLINJOTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F22O3S/c12-2(13,1-3(14,15)36-37(34,35)11(31,32)33)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1H2.
What are the key properties of 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate?
1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate has a molecular weight of 632.16 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl trifluoromethanesulfonate is sourced from PubChem (CID 91131114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).