2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)

C90H104F6O14S4 — CID 157161260

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)
SMILESCC(C)=CC(=O)C=C(C)C.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCC/C=C/C(C)=O.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=c1cccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H21F3O5S.C14H19F3O5S.C9H14O.C9H16O.C7H6O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15(16,17)18,8-24(20,21)22)23-12(19)14-5-9-2-10(6-14)4-11(3-9)7-14;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-7(2)5-9(10)6-8(3)4;1-3-4-5-6-7-8-9(2)10;8-6-4-2-1-3-5-7(6)9/h2*1-15H;9-11H,2-8H2,1H3,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);5-6H,1-4H3;7-8H,3-6H2,1-2H3;1-5H,(H,8,9)/q2*+1;;;;;/p-2/b;;;;;8-7+;
InChIKeyAMKCDLPVCAKXFZ-WQNZFKAISA-L
MW1652.06 g/mol
LogP20.35
Rot. Bonds21

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium) (PubChem CID 157161260) has the molecular formula C90H104F6O14S4 and a molecular weight of 1652.06 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)
PubChem CID157161260
Molecular FormulaC90H104F6O14S4
Molecular Weight1652.06 g/mol
Exact Mass1650.62
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)
SMILESCC(C)=CC(=O)C=C(C)C.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCC/C=C/C(C)=O.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=c1cccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H21F3O5S.C14H19F3O5S.C9H14O.C9H16O.C7H6O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15(16,17)18,8-24(20,21)22)23-12(19)14-5-9-2-10(6-14)4-11(3-9)7-14;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-7(2)5-9(10)6-8(3)4;1-3-4-5-6-7-8-9(2)10;8-6-4-2-1-3-5-7(6)9/h2*1-15H;9-11H,2-8H2,1H3,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);5-6H,1-4H3;7-8H,3-6H2,1-2H3;1-5H,(H,8,9)/q2*+1;;;;;/p-2/b;;;;;8-7+;
InChIKeyAMKCDLPVCAKXFZ-WQNZFKAISA-L
XLogP20.35
TPSA238.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.06
LogP ≤ 520.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium) with MolForge

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Related Compounds

Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
3-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126245
2-[2-(Adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium
CID 87180675
2-(Adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
2-[2-(Adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium
CID 87180822
2-(Adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium
CID 87180824
3,3-Difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium
CID 87180994
[4,4-Bis(trifluoromethylsulfonyl)-4-(triphenyl-lambda4-sulfanyl)butan-2-yl] adamantane-1-carboxylate
CID 87246900
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-lambda4-sulfanyl)oxyacetate
CID 87657071
[1,1,1-Trifluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 118646748
[1-[Dihydroxy-oxo-(triphenyl-lambda4-sulfanyl)-lambda6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate
CID 123832377

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium) (CID 157161260) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium) is CC(C)=CC(=O)C=C(C)C.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCC/C=C/C(C)=O.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=c1cccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)?
The InChIKey is AMKCDLPVCAKXFZ-WQNZFKAISA-L. The full InChI is InChI=1S/2C18H15S.C15H21F3O5S.C14H19F3O5S.C9H14O.C9H16O.C7H6O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15(16,17)18,8-24(20,21)22)23-12(19)14-5-9-2-10(6-14)4-11(3-9)7-14;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-7(2)5-9(10)6-8(3)4;1-3-4-5-6-7-8-9(2)10;8-6-4-2-1-3-5-7(6)9/h2*1-15H;9-11H,2-8H2,1H3,(H,20,21,22);8-11H,1-7H2,(H,19,20,21);5-6H,1-4H3;7-8H,3-6H2,1-2H3;1-5H,(H,8,9)/q2*+1;;;;;/p-2/b;;;;;8-7+;.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium) has a molecular weight of 1652.06 g/mol, XLogP of 20.35, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2,6-dimethylhepta-2,5-dien-4-one;2-hydroxycyclohepta-2,4,6-trien-1-one;(E)-non-3-en-2-one;bis(triphenylsulfanium) is sourced from PubChem (CID 157161260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).