2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid

C32H18F6N2O11S2 — CID 121426785

About 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid

2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid (PubChem CID 121426785) has the molecular formula C32H18F6N2O11S2 and a molecular weight of 784.62 g/mol. Its IUPAC name is 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
• PubChem CID: 121426785
• Molecular Formula: C32H18F6N2O11S2
• Molecular Weight: 784.62 g/mol
• Exact Mass: 784.03
• IUPAC Name: 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)NC6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C32H18F6N2O11S2/c1-14-2-8-22(24(10-14)52(45,46)47)51-23-9-5-17(13-25(23)53(48,49)50)40-28(43)19-7-4-16(12-21(19)29(40)44)30(31(33,34)35,32(36,37)38)15-3-6-18-20(11-15)27(42)39-26(18)41/h2-13H,1H3,(H,39,41,42)(H,45,46,47)(H,48,49,50)
• InChIKey: MZDVFVCRMNWLET-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 201.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?

The IUPAC name of 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid (CID 121426785) is 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)NC6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?

The InChIKey is MZDVFVCRMNWLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N2O11S2/c1-14-2-8-22(24(10-14)52(45,46)47)51-23-9-5-17(13-25(23)53(48,49)50)40-28(43)19-7-4-16(12-21(19)29(40)44)30(31(33,34)35,32(36,37)38)15-3-6-18-20(11-15)27(42)39-26(18)41/h2-13H,1H3,(H,39,41,42)(H,45,46,47)(H,48,49,50).

What are the key properties of 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid?

2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid has a molecular weight of 784.62 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 121426785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).