3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride

C36H40F14O5S — CID 91206214

IUPAC3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride
SMILESCC1CC2C3C=CC(C3)C12.COCOC(C(F)(F)F)(C(F)(F)F)C1(C)CC2C3C=CC(C3)C21.O=S(=O)(F)C(F)(F)C(F)(F)OC1(F)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C15H18F6O2.C11H8F8O3S.C10H14/c1-12(6-10-8-3-4-9(5-8)11(10)12)13(14(16,17)18,15(19,20)21)23-7-22-2;12-8(13)6-4-1-2-5(3-4)7(6)9(8,14)22-10(15,16)11(17,18)23(19,20)21;1-6-4-9-7-2-3-8(5-7)10(6)9/h3-4,8-11H,5-7H2,1-2H3;1-2,4-7H,3H2;2-3,6-10H,4-5H2,1H3
InChIKeyXVVDVXWMWSDVMW-UHFFFAOYSA-N
MW850.75 g/mol
LogP10.02
Rot. Bonds8

About 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride

3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride (PubChem CID 91206214) has the molecular formula C36H40F14O5S and a molecular weight of 850.75 g/mol. Its IUPAC name is 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride.

Molecular Properties

Compound Name3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride
PubChem CID91206214
Molecular FormulaC36H40F14O5S
Molecular Weight850.75 g/mol
Exact Mass850.24
IUPAC Name3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride
SMILESCC1CC2C3C=CC(C3)C12.COCOC(C(F)(F)F)(C(F)(F)F)C1(C)CC2C3C=CC(C3)C21.O=S(=O)(F)C(F)(F)C(F)(F)OC1(F)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C15H18F6O2.C11H8F8O3S.C10H14/c1-12(6-10-8-3-4-9(5-8)11(10)12)13(14(16,17)18,15(19,20)21)23-7-22-2;12-8(13)6-4-1-2-5(3-4)7(6)9(8,14)22-10(15,16)11(17,18)23(19,20)21;1-6-4-9-7-2-3-8(5-7)10(6)9/h3-4,8-11H,5-7H2,1-2H3;1-2,4-7H,3H2;2-3,6-10H,4-5H2,1H3
InChIKeyXVVDVXWMWSDVMW-UHFFFAOYSA-N
XLogP10.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.75
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride with MolForge

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Related Compounds

(1R,2R,4S,5R,6R)-3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 124934393
3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 123655038
3,3,4-trifluoro-4-methyltricyclo[4.2.1.02,5]non-7-ene
CID 58957734
trimethyl-(3-trimethylsilyl-3-tricyclo[4.2.1.02,5]non-7-enyl)silane
CID 91696532
9,10-bis(methoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 59748363
4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid
CID 71053098
(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) methanesulfonate
CID 139797191
tert-butyl [1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl] carbonate;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-8-en-3-ol;2-[1,1,1-trifluoro-2-(3-hydroxy-4-tricyclo[5.2.1.02,6]dec-8-enyl)propan-2-yl]oxyacetic acid
CID 91154610
(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
CID 139828956
1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid
CID 58445662
4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743955
(5-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) methanesulfonate
CID 139797052

Frequently Asked Questions

What is the IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride?
The IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride (CID 91206214) is 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride.
What is the SMILES notation for 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride?
The canonical SMILES for 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride is CC1CC2C3C=CC(C3)C12.COCOC(C(F)(F)F)(C(F)(F)F)C1(C)CC2C3C=CC(C3)C21.O=S(=O)(F)C(F)(F)C(F)(F)OC1(F)C2C3C=CC(C3)C2C1(F)F.
What is the InChIKey of 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride?
The InChIKey is XVVDVXWMWSDVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O2.C11H8F8O3S.C10H14/c1-12(6-10-8-3-4-9(5-8)11(10)12)13(14(16,17)18,15(19,20)21)23-7-22-2;12-8(13)6-4-1-2-5(3-4)7(6)9(8,14)22-10(15,16)11(17,18)23(19,20)21;1-6-4-9-7-2-3-8(5-7)10(6)9/h3-4,8-11H,5-7H2,1-2H3;1-2,4-7H,3H2;2-3,6-10H,4-5H2,1H3.
What are the key properties of 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride?
3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride has a molecular weight of 850.75 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride is sourced from PubChem (CID 91206214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).