3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

C67H46F6N4O19S2 — CID 58871387

IUPAC3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N8C(=O)c9ccc(Oc%10ccc%11c(c%10)C(=O)N(C)C%11=O)cc9C8=O)cc7)cc5)C6=O)cc4C3=O)c(OCCCSOOO)c2)(C(F)(F)F)C(F)(F)F)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C67H46F6N4O19S2/c1-35-5-6-36(29-55(35)90-26-4-28-98(87,88)89)65(66(68,69)70,67(71,72)73)37-7-24-54(56(30-37)91-25-3-27-97-96-95-86)77-61(82)49-23-19-45(34-53(49)64(77)85)94-44-18-22-48-52(33-44)63(84)76(60(48)81)39-10-14-41(15-11-39)92-40-12-8-38(9-13-40)75-59(80)47-21-17-43(32-51(47)62(75)83)93-42-16-20-46-50(31-42)58(79)74(2)57(46)78/h5-24,29-34,86H,3-4,25-28H2,1-2H3,(H,87,88,89)
InChIKeyWOKPCDMAAHBQPF-UHFFFAOYSA-N
MW1389.24 g/mol
LogP12.91
Rot. Bonds23

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (PubChem CID 58871387) has the molecular formula C67H46F6N4O19S2 and a molecular weight of 1389.24 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
PubChem CID58871387
Molecular FormulaC67H46F6N4O19S2
Molecular Weight1389.24 g/mol
Exact Mass1388.21
IUPAC Name3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N8C(=O)c9ccc(Oc%10ccc%11c(c%10)C(=O)N(C)C%11=O)cc9C8=O)cc7)cc5)C6=O)cc4C3=O)c(OCCCSOOO)c2)(C(F)(F)F)C(F)(F)F)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C67H46F6N4O19S2/c1-35-5-6-36(29-55(35)90-26-4-28-98(87,88)89)65(66(68,69)70,67(71,72)73)37-7-24-54(56(30-37)91-25-3-27-97-96-95-86)77-61(82)49-23-19-45(34-53(49)64(77)85)94-44-18-22-48-52(33-44)63(84)76(60(48)81)39-10-14-41(15-11-39)92-40-12-8-38(9-13-40)75-59(80)47-21-17-43(32-51(47)62(75)83)93-42-16-20-46-50(31-42)58(79)74(2)57(46)78/h5-24,29-34,86H,3-4,25-28H2,1-2H3,(H,87,88,89)
InChIKeyWOKPCDMAAHBQPF-UHFFFAOYSA-N
XLogP12.91
TPSA288.73 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.24
LogP ≤ 512.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (CID 58871387) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is Cc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N8C(=O)c9ccc(Oc%10ccc%11c(c%10)C(=O)N(C)C%11=O)cc9C8=O)cc7)cc5)C6=O)cc4C3=O)c(OCCCSOOO)c2)(C(F)(F)F)C(F)(F)F)cc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?
The InChIKey is WOKPCDMAAHBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46F6N4O19S2/c1-35-5-6-36(29-55(35)90-26-4-28-98(87,88)89)65(66(68,69)70,67(71,72)73)37-7-24-54(56(30-37)91-25-3-27-97-96-95-86)77-61(82)49-23-19-45(34-53(49)64(77)85)94-44-18-22-48-52(33-44)63(84)76(60(48)81)39-10-14-41(15-11-39)92-40-12-8-38(9-13-40)75-59(80)47-21-17-43(32-51(47)62(75)83)93-42-16-20-46-50(31-42)58(79)74(2)57(46)78/h5-24,29-34,86H,3-4,25-28H2,1-2H3,(H,87,88,89).
What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?
3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 1389.24 g/mol, XLogP of 12.91, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58871387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).