5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid

C33H20F6N2O8S — CID 118441026

IUPAC5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C33H20F6N2O8S/c1-16-3-8-20(9-4-16)49-25-12-7-19(15-26(25)50(46,47)48)41-29(44)22-11-6-18(14-24(22)30(41)45)31(32(34,35)36,33(37,38)39)17-5-10-21-23(13-17)28(43)40(2)27(21)42/h3-15H,1-2H3,(H,46,47,48)
InChIKeyQWJPDCMPAGMHGV-UHFFFAOYSA-N
MW718.58 g/mol
LogP6.47
Rot. Bonds6

About 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid

5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid (PubChem CID 118441026) has the molecular formula C33H20F6N2O8S and a molecular weight of 718.58 g/mol. Its IUPAC name is 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid
PubChem CID118441026
Molecular FormulaC33H20F6N2O8S
Molecular Weight718.58 g/mol
Exact Mass718.08
IUPAC Name5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C33H20F6N2O8S/c1-16-3-8-20(9-4-16)49-25-12-7-19(15-26(25)50(46,47)48)41-29(44)22-11-6-18(14-24(22)30(41)45)31(32(34,35)36,33(37,38)39)17-5-10-21-23(13-17)28(43)40(2)27(21)42/h3-15H,1-2H3,(H,46,47,48)
InChIKeyQWJPDCMPAGMHGV-UHFFFAOYSA-N
XLogP6.47
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.58
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid?
The IUPAC name of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid (CID 118441026) is 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid?
The canonical SMILES for 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid?
The InChIKey is QWJPDCMPAGMHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O8S/c1-16-3-8-20(9-4-16)49-25-12-7-19(15-26(25)50(46,47)48)41-29(44)22-11-6-18(14-24(22)30(41)45)31(32(34,35)36,33(37,38)39)17-5-10-21-23(13-17)28(43)40(2)27(21)42/h3-15H,1-2H3,(H,46,47,48).
What are the key properties of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid?
5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid has a molecular weight of 718.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 118441026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).