2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)

C148H139F15O34S12 — CID 159424812

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)
SMILESCC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1c(F)c(F)c(F)c(F)c1F)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.O=S(=O)(c1ccccc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19O2S2.C19H27OS.3C18H15S.C12H18F2O3S.C10H5F7O6S.2C10H10F2O7S.C9H10F2O8S2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;11-3-4(12)6(14)8(7(15)5(3)13)22-1-2-23-9(18)10(16,17)24(19,20)21;2*11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h1-19H;9-12,15-16H,2-8,13-14H2,1H3;3*1-15H;8-10H,1-7H2,(H,15,16,17);1-2H2,(H,19,20,21);2*3-7H,1-2H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q5*+1;;;;;/p-5
InChIKeyLQFHLAFQRQHVBA-UHFFFAOYSA-I
MW3131.48 g/mol
LogP27.26
Rot. Bonds36

About 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)

2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) (PubChem CID 159424812) has the molecular formula C148H139F15O34S12 and a molecular weight of 3131.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)
PubChem CID159424812
Molecular FormulaC148H139F15O34S12
Molecular Weight3131.48 g/mol
Exact Mass3128.56
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)
SMILESCC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1c(F)c(F)c(F)c(F)c1F)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.O=S(=O)(c1ccccc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19O2S2.C19H27OS.3C18H15S.C12H18F2O3S.C10H5F7O6S.2C10H10F2O7S.C9H10F2O8S2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;11-3-4(12)6(14)8(7(15)5(3)13)22-1-2-23-9(18)10(16,17)24(19,20)21;2*11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h1-19H;9-12,15-16H,2-8,13-14H2,1H3;3*1-15H;8-10H,1-7H2,(H,15,16,17);1-2H2,(H,19,20,21);2*3-7H,1-2H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q5*+1;;;;;/p-5
InChIKeyLQFHLAFQRQHVBA-UHFFFAOYSA-I
XLogP27.26
TPSA547.61 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003131.48
LogP ≤ 527.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) (CID 159424812) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium).
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1c(F)c(F)c(F)c(F)c1F)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.O=S(=O)(c1ccccc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?
The InChIKey is LQFHLAFQRQHVBA-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H19O2S2.C19H27OS.3C18H15S.C12H18F2O3S.C10H5F7O6S.2C10H10F2O7S.C9H10F2O8S2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;11-3-4(12)6(14)8(7(15)5(3)13)22-1-2-23-9(18)10(16,17)24(19,20)21;2*11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h1-19H;9-12,15-16H,2-8,13-14H2,1H3;3*1-15H;8-10H,1-7H2,(H,15,16,17);1-2H2,(H,19,20,21);2*3-7H,1-2H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q5*+1;;;;;/p-5.
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium)?
2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) has a molecular weight of 3131.48 g/mol, XLogP of 27.26, 36 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 159424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).