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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)

C115H97F7O15S6 — CID 157252327

IUPAC1,1-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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)
SMILESO=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19F3O5S.C21H20F2O5S.C19H16F2O5S.3C18H15S/c22-18(21(23,24)30(26,27)28)9-10-29-20(25)17-11-16-12-5-1-3-7-14(12)19(17)15-8-4-2-6-13(15)16;22-21(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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-8,16-19H,9-11H2,(H,26,27,28);1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);3*1-15H/q;;;3*+1/p-3
InChIKeyAWMGBQUQACHJJT-UHFFFAOYSA-K
MW2044.41 g/mol
LogP24.75
Rot. Bonds25

About 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)

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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) (PubChem CID 157252327) has the molecular formula C115H97F7O15S6 and a molecular weight of 2044.41 g/mol. Its IUPAC name is 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium).

Molecular Properties

Compound Name1,1-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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)
PubChem CID157252327
Molecular FormulaC115H97F7O15S6
Molecular Weight2044.41 g/mol
Exact Mass2042.50
IUPAC Name1,1-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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)
SMILESO=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19F3O5S.C21H20F2O5S.C19H16F2O5S.3C18H15S/c22-18(21(23,24)30(26,27)28)9-10-29-20(25)17-11-16-12-5-1-3-7-14(12)19(17)15-8-4-2-6-13(15)16;22-21(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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-8,16-19H,9-11H2,(H,26,27,28);1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);3*1-15H/q;;;3*+1/p-3
InChIKeyAWMGBQUQACHJJT-UHFFFAOYSA-K
XLogP24.75
TPSA250.50 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.41
LogP ≤ 524.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?
The IUPAC name of 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) (CID 157252327) is 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium).
What is the SMILES notation for 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?
The canonical SMILES for 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) is O=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?
The InChIKey is AWMGBQUQACHJJT-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H19F3O5S.C21H20F2O5S.C19H16F2O5S.3C18H15S/c22-18(21(23,24)30(26,27)28)9-10-29-20(25)17-11-16-12-5-1-3-7-14(12)19(17)15-8-4-2-6-13(15)16;22-21(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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-8,16-19H,9-11H2,(H,26,27,28);1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);3*1-15H/q;;;3*+1/p-3.
What are the key properties of 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?
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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) has a molecular weight of 2044.41 g/mol, XLogP of 24.75, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 157252327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).