1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite

C118H118F25O27S9-3 — CID 158465322

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)F.O=S([O-])[O-].O=S([O-])[O-].OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C21H21O2S.C18H14OS.C14H20F2O3.C14H20F2O2.C4HF9O3S.C3HF7O3S.C2HF5O3S.2H2O3S/c3*22-16-7-17-23-18-12-14-21(15-13-18)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-1(5,2(6,7)8)3(9,10)14(11,12)13;3-1(4,5)2(6,7)11(8,9)10;2*1-4(2)3/h3*1-6,8-15,22H,7,16-17H2;1-14H;9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;(H,14,15,16);(H,11,12,13);(H,8,9,10);2*(H2,1,2,3)/q3*+1;;;;;;;;/p-6
InChIKeyCYFLXKMDODXEBA-UHFFFAOYSA-H
MW2731.77 g/mol
LogP25.99
Rot. Bonds36

About 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite

1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite (PubChem CID 158465322) has the molecular formula C118H118F25O27S9-3 and a molecular weight of 2731.77 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite
PubChem CID158465322
Molecular FormulaC118H118F25O27S9-3
Molecular Weight2731.77 g/mol
Exact Mass2729.50
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)F.O=S([O-])[O-].O=S([O-])[O-].OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C21H21O2S.C18H14OS.C14H20F2O3.C14H20F2O2.C4HF9O3S.C3HF7O3S.C2HF5O3S.2H2O3S/c3*22-16-7-17-23-18-12-14-21(15-13-18)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-1(5,2(6,7)8)3(9,10)14(11,12)13;3-1(4,5)2(6,7)11(8,9)10;2*1-4(2)3/h3*1-6,8-15,22H,7,16-17H2;1-14H;9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;(H,14,15,16);(H,11,12,13);(H,8,9,10);2*(H2,1,2,3)/q3*+1;;;;;;;;/p-6
InChIKeyCYFLXKMDODXEBA-UHFFFAOYSA-H
XLogP25.99
TPSA479.42 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002731.77
LogP ≤ 525.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

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

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1,1,1,3,3-Pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 140941655
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
[4-[[2-(1-Adamantyl)-1,1-difluoroethyl]sulfonyloxy-diphenyl-lambda4-sulfanyl]phenyl] 3,3,3-trifluoropropanoate
CID 145836733
[1-[2-(1-Adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157155154
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-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoropropane-1-sulfonate
CID 157275743
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-[4-Bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate
CID 157382861
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
Bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
CID 157472956
3-[4-Bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,1,2,4,4,4-heptafluorobutane-2-sulfonate;3-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1,2-trifluoropropane-2-sulfonate;3-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1,2-trifluoropropane-2-sulfonate
CID 157504412

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite (CID 158465322) is 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)F.O=S([O-])[O-].O=S([O-])[O-].OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite?
The InChIKey is CYFLXKMDODXEBA-UHFFFAOYSA-H. The full InChI is InChI=1S/3C21H21O2S.C18H14OS.C14H20F2O3.C14H20F2O2.C4HF9O3S.C3HF7O3S.C2HF5O3S.2H2O3S/c3*22-16-7-17-23-18-12-14-21(15-13-18)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-1(5,2(6,7)8)3(9,10)14(11,12)13;3-1(4,5)2(6,7)11(8,9)10;2*1-4(2)3/h3*1-6,8-15,22H,7,16-17H2;1-14H;9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;(H,14,15,16);(H,11,12,13);(H,8,9,10);2*(H2,1,2,3)/q3*+1;;;;;;;;/p-6.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite?
1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite has a molecular weight of 2731.77 g/mol, XLogP of 25.99, 36 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris([4-(3-hydroxypropoxy)phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,2-pentafluoroethanesulfonate;disulfite is sourced from PubChem (CID 158465322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).