1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid

C48H28F12N2O11S2 — CID 58983628

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C48H28F12N2O11S2/c1-24-3-16-33(23-38(24)43(49,50)44(51,52)45(53,54)46(55,56)47(57,58)48(59,60)75(69,70)71)74(67,68)32-17-14-31(15-18-32)73-30-12-8-28(9-13-30)62-40(64)35-20-5-26(22-37(35)42(62)66)25-4-19-34-36(21-25)41(65)61(39(34)63)27-6-10-29(72-2)11-7-27/h3-23H,1-2H3,(H,69,70,71)
InChIKeyJFKOTCZZWCVQEN-UHFFFAOYSA-N
MW1100.86 g/mol
LogP11.01
Rot. Bonds15

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983628) has the molecular formula C48H28F12N2O11S2 and a molecular weight of 1100.86 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983628
Molecular FormulaC48H28F12N2O11S2
Molecular Weight1100.86 g/mol
Exact Mass1100.09
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C48H28F12N2O11S2/c1-24-3-16-33(23-38(24)43(49,50)44(51,52)45(53,54)46(55,56)47(57,58)48(59,60)75(69,70)71)74(67,68)32-17-14-31(15-18-32)73-30-12-8-28(9-13-30)62-40(64)35-20-5-26(22-37(35)42(62)66)25-4-19-34-36(21-25)41(65)61(39(34)63)27-6-10-29(72-2)11-7-27/h3-23H,1-2H3,(H,69,70,71)
InChIKeyJFKOTCZZWCVQEN-UHFFFAOYSA-N
XLogP11.01
TPSA181.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.86
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (CID 58983628) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is JFKOTCZZWCVQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28F12N2O11S2/c1-24-3-16-33(23-38(24)43(49,50)44(51,52)45(53,54)46(55,56)47(57,58)48(59,60)75(69,70)71)74(67,68)32-17-14-31(15-18-32)73-30-12-8-28(9-13-30)62-40(64)35-20-5-26(22-37(35)42(62)66)25-4-19-34-36(21-25)41(65)61(39(34)63)27-6-10-29(72-2)11-7-27/h3-23H,1-2H3,(H,69,70,71).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 1100.86 g/mol, XLogP of 11.01, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).