3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate

C26H25F3IO11S- — CID 155631880

About 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 155631880) has the molecular formula C26H25F3IO11S- and a molecular weight of 729.44 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 155631880
• Molecular Formula: C26H25F3IO11S-
• Molecular Weight: 729.44 g/mol
• Exact Mass: 729.01
• IUPAC Name: 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC1CCOC1=O)c1ccc(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)c(I)c1
• InChI: InChI=1S/C26H26F3IO11S/c27-26(28,29)19(11-42(35,36)37)41-23(34)25-9-13-5-14(10-25)8-24(7-13,12-25)22(33)40-17-2-1-15(6-16(17)30)20(31)39-18-3-4-38-21(18)32/h1-2,6,13-14,18-19H,3-5,7-12H2,(H,35,36,37)/p-1
• InChIKey: QJGYAETUPRBREN-UHFFFAOYSA-M
• XLogP: 3.27
• TPSA: 162.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.44
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate (CID 155631880) is 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate is O=C(OC1CCOC1=O)c1ccc(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)c(I)c1.

What is the InChIKey of 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is QJGYAETUPRBREN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26F3IO11S/c27-26(28,29)19(11-42(35,36)37)41-23(34)25-9-13-5-14(10-25)8-24(7-13,12-25)22(33)40-17-2-1-15(6-16(17)30)20(31)39-18-3-4-38-21(18)32/h1-2,6,13-14,18-19H,3-5,7-12H2,(H,35,36,37)/p-1.

What are the key properties of 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 729.44 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[3-[2-iodo-4-(2-oxooxolan-3-yl)oxycarbonylphenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 155631880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).