2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate

C149H130F20O32S12 — CID 158489219

IUPAC2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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-].COc1cccc([S+](c2cccc(CO)c2)c2cccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c2)c1.O=C(CC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1ccccc1[S+](c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H32F2O6S2.C28H28F2O6S2.C24H22F4O6S2.C23H18F2O6S2.2C21H15F5O4S2/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;1-33-18-6-3-9-21(14-18)35(20-8-2-5-17(13-20)16-29)22-10-4-7-19(15-22)34-12-11-23(25,26)24(27,28)36(30,31)32;24-23(25,33(28,29)30)16-31-22(27)15-21(26)17-8-7-13-20(14-17)32(18-9-3-1-4-10-18)19-11-5-2-6-12-19;22-20(23,24)19(21(25,26)32(27,28)29)30-15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17;22-20(23,24)19(21(25,26)32(27,28)29)30-17-13-7-8-14-18(17)31(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;2-10,13-15,29H,11-12,16H2,1H3;1-14H,15-16H2;2*1-14,19H
InChIKeyHIMHXOPXADIWSB-UHFFFAOYSA-N
MW3197.41 g/mol
LogP31.54
Rot. Bonds52

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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate (PubChem CID 158489219) has the molecular formula C149H130F20O32S12 and a molecular weight of 3197.41 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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate
PubChem CID158489219
Molecular FormulaC149H130F20O32S12
Molecular Weight3197.41 g/mol
Exact Mass3194.49
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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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-].COc1cccc([S+](c2cccc(CO)c2)c2cccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c2)c1.O=C(CC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1ccccc1[S+](c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H32F2O6S2.C28H28F2O6S2.C24H22F4O6S2.C23H18F2O6S2.2C21H15F5O4S2/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;1-33-18-6-3-9-21(14-18)35(20-8-2-5-17(13-20)16-29)22-10-4-7-19(15-22)34-12-11-23(25,26)24(27,28)36(30,31)32;24-23(25,33(28,29)30)16-31-22(27)15-21(26)17-8-7-13-20(14-17)32(18-9-3-1-4-10-18)19-11-5-2-6-12-19;22-20(23,24)19(21(25,26)32(27,28)29)30-15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17;22-20(23,24)19(21(25,26)32(27,28)29)30-17-13-7-8-14-18(17)31(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;2-10,13-15,29H,11-12,16H2,1H3;1-14H,15-16H2;2*1-14,19H
InChIKeyHIMHXOPXADIWSB-UHFFFAOYSA-N
XLogP31.54
TPSA514.78 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds52
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003197.41
LogP ≤ 531.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate with MolForge

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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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate (CID 158489219) 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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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-].COc1cccc([S+](c2cccc(CO)c2)c2cccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c2)c1.O=C(CC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1ccccc1[S+](c1ccccc1)c1ccccc1)C(F)(F)F.
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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is HIMHXOPXADIWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O6S2.C28H28F2O6S2.C24H22F4O6S2.C23H18F2O6S2.2C21H15F5O4S2/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;1-33-18-6-3-9-21(14-18)35(20-8-2-5-17(13-20)16-29)22-10-4-7-19(15-22)34-12-11-23(25,26)24(27,28)36(30,31)32;24-23(25,33(28,29)30)16-31-22(27)15-21(26)17-8-7-13-20(14-17)32(18-9-3-1-4-10-18)19-11-5-2-6-12-19;22-20(23,24)19(21(25,26)32(27,28)29)30-15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17;22-20(23,24)19(21(25,26)32(27,28)29)30-17-13-7-8-14-18(17)31(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;2-10,13-15,29H,11-12,16H2,1H3;1-14H,15-16H2;2*1-14,19H.
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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 3197.41 g/mol, XLogP of 31.54, 52 rotatable bonds, 1 hydrogen bond donors, and 32 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;2-(2-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-4-[3-[[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 158489219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).