1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

C27H27F5IO10S- — CID 170527084

About 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 170527084) has the molecular formula C27H27F5IO10S- and a molecular weight of 765.46 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 170527084
• Molecular Formula: C27H27F5IO10S-
• Molecular Weight: 765.46 g/mol
• Exact Mass: 765.03
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• SMILES: C=C(C)C(=O)OCCOc1ccc(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)cc1I
• InChI: InChI=1S/C27H28F5IO10S/c1-14(2)20(34)41-6-5-40-19-4-3-17(8-18(19)33)21(35)43-25-11-15-7-16(12-25)10-24(9-15,13-25)23(36)42-22(26(28,29)30)27(31,32)44(37,38)39/h3-4,8,15-16,22H,1,5-7,9-13H2,2H3,(H,37,38,39)/p-1
• InChIKey: SRWQZIZUJUAWRN-UHFFFAOYSA-M
• XLogP: 4.90
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.46
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (CID 170527084) is 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is C=C(C)C(=O)OCCOc1ccc(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)cc1I.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is SRWQZIZUJUAWRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28F5IO10S/c1-14(2)20(34)41-6-5-40-19-4-3-17(8-18(19)33)21(35)43-25-11-15-7-16(12-25)10-24(9-15,13-25)23(36)42-22(26(28,29)30)27(31,32)44(37,38)39/h3-4,8,15-16,22H,1,5-7,9-13H2,2H3,(H,37,38,39)/p-1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 765.46 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[3-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 170527084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).