2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate

C19H9F4I4O8S- — CID 153471580

About 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate (PubChem CID 153471580) has the molecular formula C19H9F4I4O8S- and a molecular weight of 980.95 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate
• PubChem CID: 153471580
• Molecular Formula: C19H9F4I4O8S-
• Molecular Weight: 980.95 g/mol
• Exact Mass: 980.61
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate
• SMILES: CC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CCO1
• InChI: InChI=1S/C19H10F4I4O8S/c1-19(2-3-34-19)4-33-17(28)5-6(12(25)14(27)13(26)11(5)24)18(29)35-15-7(20)9(22)16(36(30,31)32)10(23)8(15)21/h2-4H2,1H3,(H,30,31,32)/p-1
• InChIKey: YANWQRUXRPFHCL-UHFFFAOYSA-M
• XLogP: 5.12
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.95
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
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 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate (CID 153471580) is 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate is CC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CCO1.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate?

The InChIKey is YANWQRUXRPFHCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H10F4I4O8S/c1-19(2-3-34-19)4-33-17(28)5-6(12(25)14(27)13(26)11(5)24)18(29)35-15-7(20)9(22)16(36(30,31)32)10(23)8(15)21/h2-4H2,1H3,(H,30,31,32)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate has a molecular weight of 980.95 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 153471580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).