sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate

C79H81F16NaO17S5+2 — CID 158915066

IUPACsodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate
SMILESCC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/2C22H20F3O2S.2C14H17F5O5S.C7H8O3S.Na/c2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-15,26H,16H2,1H3;2*7-10H,1-6H2,(H,21,22,23);2-5H,1H3,(H,8,9,10);/q2*+1;;;;+1/p-1
InChIKeyHYBKSDHSFVMKLH-UHFFFAOYSA-M
MW1789.79 g/mol
LogP15.17
Rot. Bonds21

About sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate

sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate (PubChem CID 158915066) has the molecular formula C79H81F16NaO17S5+2 and a molecular weight of 1789.79 g/mol. Its IUPAC name is sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate
PubChem CID158915066
Molecular FormulaC79H81F16NaO17S5+2
Molecular Weight1789.79 g/mol
Exact Mass1788.37
IUPAC Namesodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate
SMILESCC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/2C22H20F3O2S.2C14H17F5O5S.C7H8O3S.Na/c2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-15,26H,16H2,1H3;2*7-10H,1-6H2,(H,21,22,23);2-5H,1H3,(H,8,9,10);/q2*+1;;;;+1/p-1
InChIKeyHYBKSDHSFVMKLH-UHFFFAOYSA-M
XLogP15.17
TPSA277.46 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001789.79
LogP ≤ 515.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?
The IUPAC name of sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate (CID 158915066) is sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate.
What is the SMILES notation for sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?
The canonical SMILES for sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate is CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?
The InChIKey is HYBKSDHSFVMKLH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C22H20F3O2S.2C14H17F5O5S.C7H8O3S.Na/c2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-15,26H,16H2,1H3;2*7-10H,1-6H2,(H,21,22,23);2-5H,1H3,(H,8,9,10);/q2*+1;;;;+1/p-1.
What are the key properties of sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?
sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate has a molecular weight of 1789.79 g/mol, XLogP of 15.17, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);bis(diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate is sourced from PubChem (CID 158915066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).