disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride

C86H56Cl4F18N2Na2O22S6 — CID 159415204

IUPACdisodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride
SMILESCOc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(S(=O)(=O)O)c7)cc6SOOO)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)c2ccc(Cl)c(SOO[O-])c2)cc1S(=O)(=O)[O-].Cl.N#Cc1c(Cl)cccc1Cl.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+]
InChIInChI=1S/C51H33F12NO12S3.C15H10F6O2.C13H11ClO8S3.C7H3Cl2N.ClH.2Na/c1-29-6-23-39(27-45(29)79(68,69)70)78(66,67)38-24-25-43(44(26-38)77-76-75-65)74-37-21-13-33(14-22-37)47(50(58,59)60,51(61,62)63)32-11-19-36(20-12-32)73-42-5-3-4-41(40(42)28-64)72-35-17-9-31(10-18-35)46(48(52,53)54,49(55,56)57)30-7-15-34(71-2)16-8-30;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-8-2-3-10(7-13(8)25(18,19)20)24(16,17)9-4-5-11(14)12(6-9)23-22-21-15;8-6-2-1-3-7(9)5(6)4-10;;;/h3-27,65H,1-2H3,(H,68,69,70);1-8,22-23H;2-7,15H,1H3,(H,18,19,20);1-3H;1H;;/q;;;;;2*+1/p-2
InChIKeyCNPYDGIBLCMDNH-UHFFFAOYSA-L
MW2191.54 g/mol
LogP18.00
Rot. Bonds25

About disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride

disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride (PubChem CID 159415204) has the molecular formula C86H56Cl4F18N2Na2O22S6 and a molecular weight of 2191.54 g/mol. Its IUPAC name is disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride.

Molecular Properties

Compound Namedisodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride
PubChem CID159415204
Molecular FormulaC86H56Cl4F18N2Na2O22S6
Molecular Weight2191.54 g/mol
Exact Mass2187.99
IUPAC Namedisodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride
SMILESCOc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(S(=O)(=O)O)c7)cc6SOOO)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)c2ccc(Cl)c(SOO[O-])c2)cc1S(=O)(=O)[O-].Cl.N#Cc1c(Cl)cccc1Cl.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+]
InChIInChI=1S/C51H33F12NO12S3.C15H10F6O2.C13H11ClO8S3.C7H3Cl2N.ClH.2Na/c1-29-6-23-39(27-45(29)79(68,69)70)78(66,67)38-24-25-43(44(26-38)77-76-75-65)74-37-21-13-33(14-22-37)47(50(58,59)60,51(61,62)63)32-11-19-36(20-12-32)73-42-5-3-4-41(40(42)28-64)72-35-17-9-31(10-18-35)46(48(52,53)54,49(55,56)57)30-7-15-34(71-2)16-8-30;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-8-2-3-10(7-13(8)25(18,19)20)24(16,17)9-4-5-11(14)12(6-9)23-22-21-15;8-6-2-1-3-7(9)5(6)4-10;;;/h3-27,65H,1-2H3,(H,68,69,70);1-8,22-23H;2-7,15H,1H3,(H,18,19,20);1-3H;1H;;/q;;;;;2*+1/p-2
InChIKeyCNPYDGIBLCMDNH-UHFFFAOYSA-L
XLogP18.00
TPSA385.02 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002191.54
LogP ≤ 518.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride?
The IUPAC name of disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride (CID 159415204) is disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride.
What is the SMILES notation for disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride?
The canonical SMILES for disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride is COc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(S(=O)(=O)O)c7)cc6SOOO)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)c2ccc(Cl)c(SOO[O-])c2)cc1S(=O)(=O)[O-].Cl.N#Cc1c(Cl)cccc1Cl.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+].
What is the InChIKey of disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride?
The InChIKey is CNPYDGIBLCMDNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H33F12NO12S3.C15H10F6O2.C13H11ClO8S3.C7H3Cl2N.ClH.2Na/c1-29-6-23-39(27-45(29)79(68,69)70)78(66,67)38-24-25-43(44(26-38)77-76-75-65)74-37-21-13-33(14-22-37)47(50(58,59)60,51(61,62)63)32-11-19-36(20-12-32)73-42-5-3-4-41(40(42)28-64)72-35-17-9-31(10-18-35)46(48(52,53)54,49(55,56)57)30-7-15-34(71-2)16-8-30;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-8-2-3-10(7-13(8)25(18,19)20)24(16,17)9-4-5-11(14)12(6-9)23-22-21-15;8-6-2-1-3-7(9)5(6)4-10;;;/h3-27,65H,1-2H3,(H,68,69,70);1-8,22-23H;2-7,15H,1H3,(H,18,19,20);1-3H;1H;;/q;;;;;2*+1/p-2.
What are the key properties of disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride?
disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride has a molecular weight of 2191.54 g/mol, XLogP of 18.00, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride is sourced from PubChem (CID 159415204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).