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

C49H28F12N2O10S — CID 58983629

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(Oc6ccc(C(=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)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C49H28F12N2O10S/c1-24-9-10-28(21-38(24)44(50,51)45(52,53)46(54,55)47(56,57)48(58,59)49(60,61)74(69,70)71)39(64)25-11-15-31(16-12-25)73-33-8-4-6-30(23-33)63-41(66)35-18-14-27(20-37(35)43(63)68)26-13-17-34-36(19-26)42(67)62(40(34)65)29-5-3-7-32(22-29)72-2/h3-23H,1-2H3,(H,69,70,71)
InChIKeyOLTONYNHXALDTD-UHFFFAOYSA-N
MW1064.81 g/mol
LogP11.41
Rot. Bonds15

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

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983629) has the molecular formula C49H28F12N2O10S and a molecular weight of 1064.81 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983629
Molecular FormulaC49H28F12N2O10S
Molecular Weight1064.81 g/mol
Exact Mass1064.13
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(Oc6ccc(C(=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)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C49H28F12N2O10S/c1-24-9-10-28(21-38(24)44(50,51)45(52,53)46(54,55)47(56,57)48(58,59)49(60,61)74(69,70)71)39(64)25-11-15-31(16-12-25)73-33-8-4-6-30(23-33)63-41(66)35-18-14-27(20-37(35)43(63)68)26-13-17-34-36(19-26)42(67)62(40(34)65)29-5-3-7-32(22-29)72-2/h3-23H,1-2H3,(H,69,70,71)
InChIKeyOLTONYNHXALDTD-UHFFFAOYSA-N
XLogP11.41
TPSA164.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.81
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid (CID 58983629) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid is COc1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(Oc6ccc(C(=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)c4)C5=O)cc3C2=O)c1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is OLTONYNHXALDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F12N2O10S/c1-24-9-10-28(21-38(24)44(50,51)45(52,53)46(54,55)47(56,57)48(58,59)49(60,61)74(69,70)71)39(64)25-11-15-31(16-12-25)73-33-8-4-6-30(23-33)63-41(66)35-18-14-27(20-37(35)43(63)68)26-13-17-34-36(19-26)42(67)62(40(34)65)29-5-3-7-32(22-29)72-2/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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 1064.81 g/mol, XLogP of 11.41, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-[5-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).