2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol

C68H84F21O14S3+ — CID 159379928

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol
SMILESCC(F)(F)C(OC(=O)C1CCCCC1)C(F)(F)F.CC(O)(COCCOc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.CCC(C(=O)c1ccc(OCC(OCOC)(C(C)(F)F)C(F)(F)C(F)(F)F)cc1)[S+]1CCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F7O4S.C20H24F3O3S.C15H18F6O5S.C11H15F5O2/c1-4-17(34-11-5-6-12-34)18(30)15-7-9-16(10-8-15)32-13-20(19(2,23)24,33-14-31-3)21(25,26)22(27,28)29;1-19(24,20(21,22)23)14-25-10-11-26-17-8-9-18(27-12-4-5-13-27)16-7-3-2-6-15(16)17;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-10(12,13)9(11(14,15)16)18-8(17)7-5-3-2-4-6-7/h7-10,17H,4-6,11-14H2,1-3H3;2-3,6-9,24H,4-5,10-14H2,1H3;8-10H,1-7H2,(H,23,24,25);7,9H,2-6H2,1H3/q2*+1;;/p-1
InChIKeyLKTWRPYKVDTZER-UHFFFAOYSA-M
MW1620.56 g/mol
LogP16.82
Rot. Bonds26

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol (PubChem CID 159379928) has the molecular formula C68H84F21O14S3+ and a molecular weight of 1620.56 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol
PubChem CID159379928
Molecular FormulaC68H84F21O14S3+
Molecular Weight1620.56 g/mol
Exact Mass1619.47
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol
SMILESCC(F)(F)C(OC(=O)C1CCCCC1)C(F)(F)F.CC(O)(COCCOc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.CCC(C(=O)c1ccc(OCC(OCOC)(C(C)(F)F)C(F)(F)C(F)(F)F)cc1)[S+]1CCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F7O4S.C20H24F3O3S.C15H18F6O5S.C11H15F5O2/c1-4-17(34-11-5-6-12-34)18(30)15-7-9-16(10-8-15)32-13-20(19(2,23)24,33-14-31-3)21(25,26)22(27,28)29;1-19(24,20(21,22)23)14-25-10-11-26-17-8-9-18(27-12-4-5-13-27)16-7-3-2-6-15(16)17;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-10(12,13)9(11(14,15)16)18-8(17)7-5-3-2-4-6-7/h7-10,17H,4-6,11-14H2,1-3H3;2-3,6-9,24H,4-5,10-14H2,1H3;8-10H,1-7H2,(H,23,24,25);7,9H,2-6H2,1H3/q2*+1;;/p-1
InChIKeyLKTWRPYKVDTZER-UHFFFAOYSA-M
XLogP16.82
TPSA193.25 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.56
LogP ≤ 516.82
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
CID 139973418
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252925
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 140252926

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol (CID 159379928) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol is CC(F)(F)C(OC(=O)C1CCCCC1)C(F)(F)F.CC(O)(COCCOc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.CCC(C(=O)c1ccc(OCC(OCOC)(C(C)(F)F)C(F)(F)C(F)(F)F)cc1)[S+]1CCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol?
The InChIKey is LKTWRPYKVDTZER-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F7O4S.C20H24F3O3S.C15H18F6O5S.C11H15F5O2/c1-4-17(34-11-5-6-12-34)18(30)15-7-9-16(10-8-15)32-13-20(19(2,23)24,33-14-31-3)21(25,26)22(27,28)29;1-19(24,20(21,22)23)14-25-10-11-26-17-8-9-18(27-12-4-5-13-27)16-7-3-2-6-15(16)17;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-10(12,13)9(11(14,15)16)18-8(17)7-5-3-2-4-6-7/h7-10,17H,4-6,11-14H2,1-3H3;2-3,6-9,24H,4-5,10-14H2,1H3;8-10H,1-7H2,(H,23,24,25);7,9H,2-6H2,1H3/q2*+1;;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol has a molecular weight of 1620.56 g/mol, XLogP of 16.82, 26 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-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol is sourced from PubChem (CID 159379928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).