sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)

C123H149F6NaO21S7 — CID 157257887

IUPACsodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)
SMILESCOCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.COCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/2C34H48O6S2.2C24H24F3O3S.C7H8O3S.Na/c2*1-23(2)29-22-32(24(3)19-33(29)41(35,36)37)40-42(38,39)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27;2*1-23(24(25,26)27,30-18-28-2)17-29-19-13-15-22(16-14-19)31(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-6-2-4-7(5-3-6)11(8,9)10;/h2*19-23,25-27H,4-18H2,1-3H3,(H,35,36,37);2*3-16H,17-18H2,1-2H3;2-5H,1H3,(H,8,9,10);/q;;2*+1;;+1/p-3
InChIKeyFUWMKJIQOICAJP-UHFFFAOYSA-K
MW2324.97 g/mol
LogP27.97
Rot. Bonds35

About sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)

sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate) (PubChem CID 157257887) has the molecular formula C123H149F6NaO21S7 and a molecular weight of 2324.97 g/mol. Its IUPAC name is sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate).

Molecular Properties

Compound Namesodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)
PubChem CID157257887
Molecular FormulaC123H149F6NaO21S7
Molecular Weight2324.97 g/mol
Exact Mass2322.84
IUPAC Namesodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)
SMILESCOCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.COCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/2C34H48O6S2.2C24H24F3O3S.C7H8O3S.Na/c2*1-23(2)29-22-32(24(3)19-33(29)41(35,36)37)40-42(38,39)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27;2*1-23(24(25,26)27,30-18-28-2)17-29-19-13-15-22(16-14-19)31(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-6-2-4-7(5-3-6)11(8,9)10;/h2*19-23,25-27H,4-18H2,1-3H3,(H,35,36,37);2*3-16H,17-18H2,1-2H3;2-5H,1H3,(H,8,9,10);/q;;2*+1;;+1/p-3
InChIKeyFUWMKJIQOICAJP-UHFFFAOYSA-K
XLogP27.97
TPSA313.72 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002324.97
LogP ≤ 527.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)?
The IUPAC name of sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate) (CID 157257887) is sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate).
What is the SMILES notation for sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)?
The canonical SMILES for sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate) is COCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.COCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)?
The InChIKey is FUWMKJIQOICAJP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C34H48O6S2.2C24H24F3O3S.C7H8O3S.Na/c2*1-23(2)29-22-32(24(3)19-33(29)41(35,36)37)40-42(38,39)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27;2*1-23(24(25,26)27,30-18-28-2)17-29-19-13-15-22(16-14-19)31(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-6-2-4-7(5-3-6)11(8,9)10;/h2*19-23,25-27H,4-18H2,1-3H3,(H,35,36,37);2*3-16H,17-18H2,1-2H3;2-5H,1H3,(H,8,9,10);/q;;2*+1;;+1/p-3.
What are the key properties of sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate)?
sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate) has a molecular weight of 2324.97 g/mol, XLogP of 27.97, 35 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(diphenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium);4-methylbenzenesulfonate;bis(5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate) is sourced from PubChem (CID 157257887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).