2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid

C33H22F6N2O10S2 — CID 149109902

IUPAC2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Oc2ccc(N3Cc4cc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)ccc4C3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C33H22F6N2O10S2/c1-16-3-9-24(26(11-16)52(45,46)47)51-25-10-6-20(14-27(25)53(48,49)50)41-15-17-12-18(4-7-21(17)30(41)44)31(32(34,35)36,33(37,38)39)19-5-8-22-23(13-19)29(43)40(2)28(22)42/h3-14H,15H2,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKeyQWRATZZTUZMPAL-UHFFFAOYSA-N
MW784.66 g/mol
LogP6.08
Rot. Bonds7

About 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid

2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid (PubChem CID 149109902) has the molecular formula C33H22F6N2O10S2 and a molecular weight of 784.66 g/mol. Its IUPAC name is 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
PubChem CID149109902
Molecular FormulaC33H22F6N2O10S2
Molecular Weight784.66 g/mol
Exact Mass784.06
IUPAC Name2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Oc2ccc(N3Cc4cc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)ccc4C3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C33H22F6N2O10S2/c1-16-3-9-24(26(11-16)52(45,46)47)51-25-10-6-20(14-27(25)53(48,49)50)41-15-17-12-18(4-7-21(17)30(41)44)31(32(34,35)36,33(37,38)39)19-5-8-22-23(13-19)29(43)40(2)28(22)42/h3-14H,15H2,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKeyQWRATZZTUZMPAL-UHFFFAOYSA-N
XLogP6.08
TPSA175.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.66
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid (CID 149109902) is 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid is Cc1ccc(Oc2ccc(N3Cc4cc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)ccc4C3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?
The InChIKey is QWRATZZTUZMPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6N2O10S2/c1-16-3-9-24(26(11-16)52(45,46)47)51-25-10-6-20(14-27(25)53(48,49)50)41-15-17-12-18(4-7-21(17)30(41)44)31(32(34,35)36,33(37,38)39)19-5-8-22-23(13-19)29(43)40(2)28(22)42/h3-14H,15H2,1-2H3,(H,45,46,47)(H,48,49,50).
What are the key properties of 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?
2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid has a molecular weight of 784.66 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 149109902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).