2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C95H111F11O18S4 — CID 158408313

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C39H47O5S.C13H18F2O5S.C4HF9O3S/c2*1-6-37(5,35(41)44-39-23-28-20-29(24-39)22-38(42,21-28)26-39)25-36(3,4)34(40)43-30-14-18-33(19-15-30)45(31-10-8-7-9-11-31)32-16-12-27(2)13-17-32;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*7-19,28-29,42H,6,20-26H2,1-5H3;8-10H,1-7H2,(H,17,18,19);(H,14,15,16)/q2*+1;;/p-2
InChIKeyGYYZVTVNIPQKCO-UHFFFAOYSA-L
MW1878.16 g/mol
LogP20.75
Rot. Bonds27

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 158408313) has the molecular formula C95H111F11O18S4 and a molecular weight of 1878.16 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID158408313
Molecular FormulaC95H111F11O18S4
Molecular Weight1878.16 g/mol
Exact Mass1876.65
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C39H47O5S.C13H18F2O5S.C4HF9O3S/c2*1-6-37(5,35(41)44-39-23-28-20-29(24-39)22-38(42,21-28)26-39)25-36(3,4)34(40)43-30-14-18-33(19-15-30)45(31-10-8-7-9-11-31)32-16-12-27(2)13-17-32;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*7-19,28-29,42H,6,20-26H2,1-5H3;8-10H,1-7H2,(H,17,18,19);(H,14,15,16)/q2*+1;;/p-2
InChIKeyGYYZVTVNIPQKCO-UHFFFAOYSA-L
XLogP20.75
TPSA286.36 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001878.16
LogP ≤ 520.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
2-[4-[[4-[1,1-Bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
CID 157105077
Tetrakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 157117504
Bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate;triphenylsulfanium
CID 157119134
2-[2-(4-Diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157134998
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157167081
(4-Tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 157221975
2-(4-Butan-2-ylphenyl)propan-2-ol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157283285
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,3,3-tetrafluorobutane-1-sulfonate
CID 157368554
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
CID 157433688
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium
CID 157470509

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 158408313) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GYYZVTVNIPQKCO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C39H47O5S.C13H18F2O5S.C4HF9O3S/c2*1-6-37(5,35(41)44-39-23-28-20-29(24-39)22-38(42,21-28)26-39)25-36(3,4)34(40)43-30-14-18-33(19-15-30)45(31-10-8-7-9-11-31)32-16-12-27(2)13-17-32;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*7-19,28-29,42H,6,20-26H2,1-5H3;8-10H,1-7H2,(H,17,18,19);(H,14,15,16)/q2*+1;;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1878.16 g/mol, XLogP of 20.75, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 158408313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).