2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium

C82H67F14IO15S5 — CID 159292377

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.C18H15S.C14H19F3O5S.C12H10I.C10H4F8O5S.C10H9F3O5S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-13H;1-15H;8-11H,1-7H2,(H,19,20,21);1-10H;2H,1H2,(H,20,21,22);1-5,8H,6H2,(H,15,16,17)/q2*+1;;+1;;/p-3
InChIKeyLAHDIWARCIATNZ-UHFFFAOYSA-K
MW1845.63 g/mol
LogP15.88
Rot. Bonds18

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium (PubChem CID 159292377) has the molecular formula C82H67F14IO15S5 and a molecular weight of 1845.63 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
PubChem CID159292377
Molecular FormulaC82H67F14IO15S5
Molecular Weight1845.63 g/mol
Exact Mass1844.19
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.C18H15S.C14H19F3O5S.C12H10I.C10H4F8O5S.C10H9F3O5S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-13H;1-15H;8-11H,1-7H2,(H,19,20,21);1-10H;2H,1H2,(H,20,21,22);1-5,8H,6H2,(H,15,16,17)/q2*+1;;+1;;/p-3
InChIKeyLAHDIWARCIATNZ-UHFFFAOYSA-K
XLogP15.88
TPSA250.50 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.63
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium with MolForge

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Related Compounds

1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 87181444
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate
CID 87275028
2-Benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate
CID 157131544
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
CID 157148370
2-(4-Butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
Sodium;bis(2-(benzenesulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone);ethyl 4-iodobenzoate;bis(ethyl 4-[3-(trifluoromethyl)phenyl]benzoate);methylsulfonylbenzene;oxolane;sulfinatobenzene;[3-(trifluoromethyl)phenyl]boronic acid;ZINC
CID 157314071
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
CID 157437181
1,1-Difluoro-2-prop-2-enoyloxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 157758759
5-Phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
CID 158091667
Bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)
CID 158351094

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium (CID 159292377) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium is O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
The InChIKey is LAHDIWARCIATNZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H13S.C18H15S.C14H19F3O5S.C12H10I.C10H4F8O5S.C10H9F3O5S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-13H;1-15H;8-11H,1-7H2,(H,19,20,21);1-10H;2H,1H2,(H,20,21,22);1-5,8H,6H2,(H,15,16,17)/q2*+1;;+1;;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium has a molecular weight of 1845.63 g/mol, XLogP of 15.88, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 159292377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).