bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate

C101H116F5O23S5- — CID 160920655

IUPACbis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
SMILESCC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C31H33O2S.C15H21F3O5S.C12H14F2O7S.C12H18O7S/c2*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;13-12(14,22(17,18)19)11(16)21-9-6-1-5-2-7(4-6)10(15)20-8(9)3-5;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17/h2*3-14,23-25H,15-20H2,1-2H3;9-12H,1-8H2,(H,20,21,22);5-9H,1-4H2,(H,17,18,19);4-7H2,1-3H3,(H,15,16,17)/q2*+1;;;/p-3
InChIKeySRZFJZOARYNNAV-UHFFFAOYSA-K
MW1953.34 g/mol
LogP18.25
Rot. Bonds23

About bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate

bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate (PubChem CID 160920655) has the molecular formula C101H116F5O23S5- and a molecular weight of 1953.34 g/mol. Its IUPAC name is bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Namebis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
PubChem CID160920655
Molecular FormulaC101H116F5O23S5-
Molecular Weight1953.34 g/mol
Exact Mass1951.64
IUPAC Namebis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
SMILESCC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C31H33O2S.C15H21F3O5S.C12H14F2O7S.C12H18O7S/c2*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;13-12(14,22(17,18)19)11(16)21-9-6-1-5-2-7(4-6)10(15)20-8(9)3-5;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17/h2*3-14,23-25H,15-20H2,1-2H3;9-12H,1-8H2,(H,20,21,22);5-9H,1-4H2,(H,17,18,19);4-7H2,1-3H3,(H,15,16,17)/q2*+1;;;/p-3
InChIKeySRZFJZOARYNNAV-UHFFFAOYSA-K
XLogP18.25
TPSA355.70 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.34
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
The IUPAC name of bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate (CID 160920655) is bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate.
What is the SMILES notation for bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
The canonical SMILES for bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate is CC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
The InChIKey is SRZFJZOARYNNAV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C31H33O2S.C15H21F3O5S.C12H14F2O7S.C12H18O7S/c2*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;13-12(14,22(17,18)19)11(16)21-9-6-1-5-2-7(4-6)10(15)20-8(9)3-5;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17/h2*3-14,23-25H,15-20H2,1-2H3;9-12H,1-8H2,(H,20,21,22);5-9H,1-4H2,(H,17,18,19);4-7H2,1-3H3,(H,15,16,17)/q2*+1;;;/p-3.
What are the key properties of bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate has a molecular weight of 1953.34 g/mol, XLogP of 18.25, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 160920655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).