2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate

C32H24F5I2O6S- — CID 176589394

About 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 176589394) has the molecular formula C32H24F5I2O6S- and a molecular weight of 885.40 g/mol. Its IUPAC name is 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate
• PubChem CID: 176589394
• Molecular Formula: C32H24F5I2O6S-
• Molecular Weight: 885.40 g/mol
• Exact Mass: 884.93
• IUPAC Name: 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate
• SMILES: O=C(Oc1c(I)cc(I)c2ccccc12)C(CCOCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1c2ccccc2Cc2ccccc21
• InChI: InChI=1S/C32H25F5I2O6S/c33-31(34,35)27(32(36,37)46(41,42)43)17-44-14-13-24(28-20-9-3-1-7-18(20)15-19-8-2-4-10-21(19)28)30(40)45-29-23-12-6-5-11-22(23)25(38)16-26(29)39/h1-12,16,24,27-28H,13-15,17H2,(H,41,42,43)/p-1
• InChIKey: AMCCCSWWDYGUFN-UHFFFAOYSA-M
• XLogP: 8.03
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.40
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The IUPAC name of 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 176589394) is 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate.

What is the SMILES notation for 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The canonical SMILES for 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate is O=C(Oc1c(I)cc(I)c2ccccc12)C(CCOCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1c2ccccc2Cc2ccccc21.

What is the InChIKey of 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The InChIKey is AMCCCSWWDYGUFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H25F5I2O6S/c33-31(34,35)27(32(36,37)46(41,42)43)17-44-14-13-24(28-20-9-3-1-7-18(20)15-19-8-2-4-10-21(19)28)30(40)45-29-23-12-6-5-11-22(23)25(38)16-26(29)39/h1-12,16,24,27-28H,13-15,17H2,(H,41,42,43)/p-1.

What are the key properties of 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate?

2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 885.40 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 176589394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).