(4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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)

C82H74F6O10S4 — CID 159813931

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1cc(F)cc([S+](c2ccccc2)c2ccccc2)c1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C22H23S.2C21H20F2O5S.C18H13F2S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*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;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-17H,1-3H3;2*1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-13H/q+1;;;+1/p-2
InChIKeyNLJLQNKFMQTPRE-UHFFFAOYSA-L
MW1461.74 g/mol
LogP18.63
Rot. Bonds18

About (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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)

(4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 159813931) has the molecular formula C82H74F6O10S4 and a molecular weight of 1461.74 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 Name(4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 CID159813931
Molecular FormulaC82H74F6O10S4
Molecular Weight1461.74 g/mol
Exact Mass1460.41
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1cc(F)cc([S+](c2ccccc2)c2ccccc2)c1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C22H23S.2C21H20F2O5S.C18H13F2S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*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;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-17H,1-3H3;2*1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-13H/q+1;;;+1/p-2
InChIKeyNLJLQNKFMQTPRE-UHFFFAOYSA-L
XLogP18.63
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001461.74
LogP ≤ 518.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 159813931) is (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1cc(F)cc([S+](c2ccccc2)c2ccccc2)c1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 NLJLQNKFMQTPRE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23S.2C21H20F2O5S.C18H13F2S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*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;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-17H,1-3H3;2*1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-13H/q+1;;;+1/p-2.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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)?
(4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 1461.74 g/mol, XLogP of 18.63, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;(3,5-difluorophenyl)-diphenylsulfanium;bis(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 159813931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).