bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate

C76H56F12O10S4 — CID 160991292

IUPACbis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate
SMILESFc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.O=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H20F2O5S.C19H16F2O5S.2C18H11F4S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;20-19(21,27(23,24)25)18(22)26-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);2*1-11H/q;;2*+1/p-2
InChIKeyTUQYFPHVFKOFJU-UHFFFAOYSA-L
MW1485.52 g/mol
LogP17.39
Rot. Bonds16

About bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate

bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate (PubChem CID 160991292) has the molecular formula C76H56F12O10S4 and a molecular weight of 1485.52 g/mol. Its IUPAC name is bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate.

Molecular Properties

Compound Namebis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate
PubChem CID160991292
Molecular FormulaC76H56F12O10S4
Molecular Weight1485.52 g/mol
Exact Mass1484.26
IUPAC Namebis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate
SMILESFc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.O=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H20F2O5S.C19H16F2O5S.2C18H11F4S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;20-19(21,27(23,24)25)18(22)26-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);2*1-11H/q;;2*+1/p-2
InChIKeyTUQYFPHVFKOFJU-UHFFFAOYSA-L
XLogP17.39
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.52
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
The IUPAC name of bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate (CID 160991292) is bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate.
What is the SMILES notation for bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
The canonical SMILES for bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate is Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.O=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
The InChIKey is TUQYFPHVFKOFJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H20F2O5S.C19H16F2O5S.2C18H11F4S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;20-19(21,27(23,24)25)18(22)26-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);2*1-11H/q;;2*+1/p-2.
What are the key properties of bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate?
bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate has a molecular weight of 1485.52 g/mol, XLogP of 17.39, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(3,5-difluorophenyl)-phenylsulfanium);1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate is sourced from PubChem (CID 160991292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).