2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)

C108H108F10O21S6 — CID 159205599

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H19O2S.2C18H23F3O7S.C18H14FS.C18H13S.C14H19F3O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h3-16H,1H2,2H3;2*11-13H,1,3-9H2,2H3,(H,24,25,26);1-14H;1-13H;8-11H,1-7H2,(H,19,20,21)/q+1;;;2*+1;/p-3
InChIKeyKPVLSTJIPPJFOV-UHFFFAOYSA-K
MW2124.41 g/mol
LogP23.07
Rot. Bonds25

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) (PubChem CID 159205599) has the molecular formula C108H108F10O21S6 and a molecular weight of 2124.41 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
PubChem CID159205599
Molecular FormulaC108H108F10O21S6
Molecular Weight2124.41 g/mol
Exact Mass2122.55
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H19O2S.2C18H23F3O7S.C18H14FS.C18H13S.C14H19F3O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h3-16H,1H2,2H3;2*11-13H,1,3-9H2,2H3,(H,24,25,26);1-14H;1-13H;8-11H,1-7H2,(H,19,20,21)/q+1;;;2*+1;/p-3
InChIKeyKPVLSTJIPPJFOV-UHFFFAOYSA-K
XLogP23.07
TPSA329.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002124.41
LogP ≤ 523.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) 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
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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
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
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) (CID 159205599) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
The InChIKey is KPVLSTJIPPJFOV-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H19O2S.2C18H23F3O7S.C18H14FS.C18H13S.C14H19F3O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h3-16H,1H2,2H3;2*11-13H,1,3-9H2,2H3,(H,24,25,26);1-14H;1-13H;8-11H,1-7H2,(H,19,20,21)/q+1;;;2*+1;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) has a molecular weight of 2124.41 g/mol, XLogP of 23.07, 25 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) is sourced from PubChem (CID 159205599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).