6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium

C107H127F4O17S6+ — CID 158288079

IUPAC6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17O2S2.C19H17OS.C18H15S.2C17H26F2O5S.C17H28O4/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16;18-17(19,25(21,22)23)4-2-1-3-5-24-15(20)16-9-12-6-13(10-16)8-14(7-12)11-16;1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14/h2-15H,1H3;2-15H,1H3;1-15H;2*12-14H,1-11H2,(H,21,22,23);13-15H,2-12H2,1H3/q3*+1;;;/p-2
InChIKeyGLAJAWVEKAPIRO-UHFFFAOYSA-L
MW1953.57 g/mol
LogP24.06
Rot. Bonds32

About 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium

6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 158288079) has the molecular formula C107H127F4O17S6+ and a molecular weight of 1953.57 g/mol. Its IUPAC name is 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

Compound Name6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium
PubChem CID158288079
Molecular FormulaC107H127F4O17S6+
Molecular Weight1953.57 g/mol
Exact Mass1951.73
IUPAC Name6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17O2S2.C19H17OS.C18H15S.2C17H26F2O5S.C17H28O4/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16;18-17(19,25(21,22)23)4-2-1-3-5-24-15(20)16-9-12-6-13(10-16)8-14(7-12)11-16;1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14/h2-15H,1H3;2-15H,1H3;1-15H;2*12-14H,1-11H2,(H,21,22,23);13-15H,2-12H2,1H3/q3*+1;;;/p-2
InChIKeyGLAJAWVEKAPIRO-UHFFFAOYSA-L
XLogP24.06
TPSA262.97 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.57
LogP ≤ 524.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium with MolForge

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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
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-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
[5-(4-Diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide
CID 140753260
[2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
CID 140753379
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
[3-[[3-[[2-(1-Adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenyl-(1,2,2,2-tetrafluoroethylsulfonyloxy)-lambda4-sulfanyl]-2-methylphenoxy]methyl 2-(1-adamantyl)acetate
CID 145728116
2-[4-(4-Diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594486

Frequently Asked Questions

What is the IUPAC name of 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium?
The IUPAC name of 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium (CID 158288079) is 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium.
What is the SMILES notation for 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium?
The canonical SMILES for 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium is CC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium?
The InChIKey is GLAJAWVEKAPIRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17O2S2.C19H17OS.C18H15S.2C17H26F2O5S.C17H28O4/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16;18-17(19,25(21,22)23)4-2-1-3-5-24-15(20)16-9-12-6-13(10-16)8-14(7-12)11-16;1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14/h2-15H,1H3;2-15H,1H3;1-15H;2*12-14H,1-11H2,(H,21,22,23);13-15H,2-12H2,1H3/q3*+1;;;/p-2.
What are the key properties of 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium?
6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1953.57 g/mol, XLogP of 24.06, 32 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 158288079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).