2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate

C150H137F19O30S13 — CID 159650141

IUPAC2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H32F2O6S2.C28H28F2O6S2.C24H20F6O4S2.C22H18F4O4S2.C22H19F3O4S2.C22H20F2O6S3/c1-21(32(33,34)42(36,37)38)39-30(35)31-18-22-16-23(19-31)29(24(17-22)20-31)40-25-12-14-28(15-13-25)41(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-20(28(29,30)38(32,33)34)35-27(31)21-12-14-22(15-13-21)36-23-16-18-26(19-17-23)37(24-8-4-2-5-9-24)25-10-6-3-7-11-25;25-22(26,23(27,28)24(29,30)36(31,32)33)16-7-17-34-18-12-14-21(15-13-18)35(19-8-3-1-4-9-19)20-10-5-2-6-11-20;23-21(24,22(25,26)32(27,28)29)15-16-30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-21(22(24,25)31(26,27)28)15-16-29-17-11-13-20(14-12-17)30(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-22(24,33(27,28)29)32(25,26)17-7-16-30-18-12-14-21(15-13-18)31(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;1-6,8-15H,7,16-17H2;1-14H,15-16H2;1-14,21H,15-16H2;1-6,8-15H,7,16-17H2
InChIKeyMRLNYGQSVBGTOC-UHFFFAOYSA-N
MW3197.55 g/mol
LogP32.98
Rot. Bonds57

About 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-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;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate (PubChem CID 159650141) has the molecular formula C150H137F19O30S13 and a molecular weight of 3197.55 g/mol. Its IUPAC name is 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate
PubChem CID159650141
Molecular FormulaC150H137F19O30S13
Molecular Weight3197.55 g/mol
Exact Mass3194.53
IUPAC Name2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H32F2O6S2.C28H28F2O6S2.C24H20F6O4S2.C22H18F4O4S2.C22H19F3O4S2.C22H20F2O6S3/c1-21(32(33,34)42(36,37)38)39-30(35)31-18-22-16-23(19-31)29(24(17-22)20-31)40-25-12-14-28(15-13-25)41(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-20(28(29,30)38(32,33)34)35-27(31)21-12-14-22(15-13-21)36-23-16-18-26(19-17-23)37(24-8-4-2-5-9-24)25-10-6-3-7-11-25;25-22(26,23(27,28)24(29,30)36(31,32)33)16-7-17-34-18-12-14-21(15-13-18)35(19-8-3-1-4-9-19)20-10-5-2-6-11-20;23-21(24,22(25,26)32(27,28)29)15-16-30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-21(22(24,25)31(26,27)28)15-16-29-17-11-13-20(14-12-17)30(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-22(24,33(27,28)29)32(25,26)17-7-16-30-18-12-14-21(15-13-18)31(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;1-6,8-15H,7,16-17H2;1-14H,15-16H2;1-14,21H,15-16H2;1-6,8-15H,7,16-17H2
InChIKeyMRLNYGQSVBGTOC-UHFFFAOYSA-N
XLogP32.98
TPSA485.32 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds57
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003197.55
LogP ≤ 532.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate 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
[5-(4-Diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide
CID 140753260
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
2-[4-(4-Diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594486
2-[4-(4-Diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594510
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
CID 157082172
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate (CID 159650141) is 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate is CC(OC(=O)C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is MRLNYGQSVBGTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O6S2.C28H28F2O6S2.C24H20F6O4S2.C22H18F4O4S2.C22H19F3O4S2.C22H20F2O6S3/c1-21(32(33,34)42(36,37)38)39-30(35)31-18-22-16-23(19-31)29(24(17-22)20-31)40-25-12-14-28(15-13-25)41(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-20(28(29,30)38(32,33)34)35-27(31)21-12-14-22(15-13-21)36-23-16-18-26(19-17-23)37(24-8-4-2-5-9-24)25-10-6-3-7-11-25;25-22(26,23(27,28)24(29,30)36(31,32)33)16-7-17-34-18-12-14-21(15-13-18)35(19-8-3-1-4-9-19)20-10-5-2-6-11-20;23-21(24,22(25,26)32(27,28)29)15-16-30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-21(22(24,25)31(26,27)28)15-16-29-17-11-13-20(14-12-17)30(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-22(24,33(27,28)29)32(25,26)17-7-16-30-18-12-14-21(15-13-18)31(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;1-6,8-15H,7,16-17H2;1-14H,15-16H2;1-14,21H,15-16H2;1-6,8-15H,7,16-17H2.
What are the key properties of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-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;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 3197.55 g/mol, XLogP of 32.98, 57 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;6-(4-diphenylsulfoniophenoxy)-1,1,2,2,3,3-hexafluorohexane-1-sulfonate;3-(4-diphenylsulfoniophenoxy)propylsulfonyl-difluoromethanesulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;4-(4-diphenylsulfoniophenoxy)-1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 159650141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).