tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)

C72H46F14Na4O24S6 — CID 159139096

IUPACtetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)
SMILESC#Cc1cc(O)ccc1O.C#Cc1cc(Oc2ccc(S(=O)(=O)c3c[c-]c(Oc4ccc(C(c5ccc(OC)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)[O-])ccc1OC.O=S(=O)([O-])c1cc(S(=O)(=O)c2c[c-]c(F)cc2)ccc1F.O=S(=O)=O.O=S(=O)=O.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C37H25F6O9S2.C15H10F6O2.C12H7F2O5S2.C8H6O2.4Na.2O3S/c1-4-23-21-29(15-19-32(23)50-3)52-33-20-18-31(22-34(33)54(46,47)48)53(44,45)30-16-13-28(14-17-30)51-27-11-7-25(8-12-27)35(36(38,39)40,37(41,42)43)24-5-9-26(49-2)10-6-24;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;13-8-1-3-9(4-2-8)20(15,16)10-5-6-11(14)12(7-10)21(17,18)19;1-2-6-5-7(9)3-4-8(6)10;;;;;2*1-4(2)3/h1,5-13,15-22H,2-3H3,(H,46,47,48);1-8,22-23H;1,3-7H,(H,17,18,19);1,3-5,9-10H;;;;;;/q-1;;-1;;4*+1;;/p-2
InChIKeyHPVUBHCSMBEWJM-UHFFFAOYSA-L
MW1845.47 g/mol
LogP1.31
Rot. Bonds16

About tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)

tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide) (PubChem CID 159139096) has the molecular formula C72H46F14Na4O24S6 and a molecular weight of 1845.47 g/mol. Its IUPAC name is tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide).

Molecular Properties

Compound Nametetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)
PubChem CID159139096
Molecular FormulaC72H46F14Na4O24S6
Molecular Weight1845.47 g/mol
Exact Mass1844.01
IUPAC Nametetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)
SMILESC#Cc1cc(O)ccc1O.C#Cc1cc(Oc2ccc(S(=O)(=O)c3c[c-]c(Oc4ccc(C(c5ccc(OC)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)[O-])ccc1OC.O=S(=O)([O-])c1cc(S(=O)(=O)c2c[c-]c(F)cc2)ccc1F.O=S(=O)=O.O=S(=O)=O.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C37H25F6O9S2.C15H10F6O2.C12H7F2O5S2.C8H6O2.4Na.2O3S/c1-4-23-21-29(15-19-32(23)50-3)52-33-20-18-31(22-34(33)54(46,47)48)53(44,45)30-16-13-28(14-17-30)51-27-11-7-25(8-12-27)35(36(38,39)40,37(41,42)43)24-5-9-26(49-2)10-6-24;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;13-8-1-3-9(4-2-8)20(15,16)10-5-6-11(14)12(7-10)21(17,18)19;1-2-6-5-7(9)3-4-8(6)10;;;;;2*1-4(2)3/h1,5-13,15-22H,2-3H3,(H,46,47,48);1-8,22-23H;1,3-7H,(H,17,18,19);1,3-5,9-10H;;;;;;/q-1;;-1;;4*+1;;/p-2
InChIKeyHPVUBHCSMBEWJM-UHFFFAOYSA-L
XLogP1.31
TPSA402.94 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001845.47
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)?
The IUPAC name of tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide) (CID 159139096) is tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide).
What is the SMILES notation for tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)?
The canonical SMILES for tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide) is C#Cc1cc(O)ccc1O.C#Cc1cc(Oc2ccc(S(=O)(=O)c3c[c-]c(Oc4ccc(C(c5ccc(OC)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2S(=O)(=O)[O-])ccc1OC.O=S(=O)([O-])c1cc(S(=O)(=O)c2c[c-]c(F)cc2)ccc1F.O=S(=O)=O.O=S(=O)=O.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)?
The InChIKey is HPVUBHCSMBEWJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H25F6O9S2.C15H10F6O2.C12H7F2O5S2.C8H6O2.4Na.2O3S/c1-4-23-21-29(15-19-32(23)50-3)52-33-20-18-31(22-34(33)54(46,47)48)53(44,45)30-16-13-28(14-17-30)51-27-11-7-25(8-12-27)35(36(38,39)40,37(41,42)43)24-5-9-26(49-2)10-6-24;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;13-8-1-3-9(4-2-8)20(15,16)10-5-6-11(14)12(7-10)21(17,18)19;1-2-6-5-7(9)3-4-8(6)10;;;;;2*1-4(2)3/h1,5-13,15-22H,2-3H3,(H,46,47,48);1-8,22-23H;1,3-7H,(H,17,18,19);1,3-5,9-10H;;;;;;/q-1;;-1;;4*+1;;/p-2.
What are the key properties of tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide)?
tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide) has a molecular weight of 1845.47 g/mol, XLogP of 1.31, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-ethynylbenzene-1,4-diol;2-(3-ethynyl-4-methoxyphenoxy)-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate;2-fluoro-5-(4-fluorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(sulfur trioxide) is sourced from PubChem (CID 159139096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).