4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C22H11F4I4O9S- — CID 153471570

About 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471570) has the molecular formula C22H11F4I4O9S- and a molecular weight of 1035.00 g/mol. Its IUPAC name is 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471570
• Molecular Formula: C22H11F4I4O9S-
• Molecular Weight: 1035.00 g/mol
• Exact Mass: 1034.62
• IUPAC Name: 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CC2CC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
• InChI: InChI=1S/C22H12F4I4O9S/c23-10-12(25)19(40(35,36)37)13(26)11(24)18(10)39-21(33)6-2-5-1-4(6)3-7(5)38-22(34)9-8(20(31)32)14(27)16(29)17(30)15(9)28/h4-7H,1-3H2,(H,31,32)(H,35,36,37)/p-1
• InChIKey: VWAMJHHTEYNWQZ-UHFFFAOYSA-M
• XLogP: 5.44
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471570) is 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CC2CC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.

What is the InChIKey of 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is VWAMJHHTEYNWQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12F4I4O9S/c23-10-12(25)19(40(35,36)37)13(26)11(24)18(10)39-21(33)6-2-5-1-4(6)3-7(5)38-22(34)9-8(20(31)32)14(27)16(29)17(30)15(9)28/h4-7H,1-3H2,(H,31,32)(H,35,36,37)/p-1.

What are the key properties of 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 1035.00 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).