4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate

C29H20I3O10S- — CID 177131748

About 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate

4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate (PubChem CID 177131748) has the molecular formula C29H20I3O10S- and a molecular weight of 941.25 g/mol. Its IUPAC name is 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
• PubChem CID: 177131748
• Molecular Formula: C29H20I3O10S-
• Molecular Weight: 941.25 g/mol
• Exact Mass: 940.79
• IUPAC Name: 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
• SMILES: C#CC1(OC(=O)COc2cccc(C(=O)Oc3ccc(I)cc3)c2C(=O)Oc2cc(I)c(S(=O)(=O)[O-])c(I)c2)CCCC1
• InChI: InChI=1S/C29H21I3O10S/c1-2-29(12-3-4-13-29)42-24(33)16-39-23-7-5-6-20(27(34)40-18-10-8-17(30)9-11-18)25(23)28(35)41-19-14-21(31)26(22(32)15-19)43(36,37)38/h1,5-11,14-15H,3-4,12-13,16H2,(H,36,37,38)/p-1
• InChIKey: PEFUWPMUHOXIDX-UHFFFAOYSA-M
• XLogP: 5.71
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.25
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?

The IUPAC name of 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate (CID 177131748) is 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate.

What is the SMILES notation for 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?

The canonical SMILES for 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate is C#CC1(OC(=O)COc2cccc(C(=O)Oc3ccc(I)cc3)c2C(=O)Oc2cc(I)c(S(=O)(=O)[O-])c(I)c2)CCCC1.

What is the InChIKey of 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?

The InChIKey is PEFUWPMUHOXIDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H21I3O10S/c1-2-29(12-3-4-13-29)42-24(33)16-39-23-7-5-6-20(27(34)40-18-10-8-17(30)9-11-18)25(23)28(35)41-19-14-21(31)26(22(32)15-19)43(36,37)38/h1,5-11,14-15H,3-4,12-13,16H2,(H,36,37,38)/p-1.

What are the key properties of 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?

4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate has a molecular weight of 941.25 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate is sourced from PubChem (CID 177131748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).