2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

C29H36F3O8S- — CID 177111751

About 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177111751) has the molecular formula C29H36F3O8S- and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
• PubChem CID: 177111751
• Molecular Formula: C29H36F3O8S-
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.21
• IUPAC Name: 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
• SMILES: CC(C)C1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2C(F)(F)F)CCCC1
• InChI: InChI=1S/C29H37F3O8S/c1-18(2)28(7-3-4-8-28)39-23-12-21(5-6-22(23)29(30,31)32)24(33)40-27-15-19-11-20(16-27)14-26(13-19,17-27)25(34)38-9-10-41(35,36)37/h5-6,12,18-20H,3-4,7-11,13-17H2,1-2H3,(H,35,36,37)/p-1
• InChIKey: QVZFMAPQQZCFQO-UHFFFAOYSA-M
• XLogP: 5.64
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The IUPAC name of 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177111751) is 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2C(F)(F)F)CCCC1.

What is the InChIKey of 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The InChIKey is QVZFMAPQQZCFQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37F3O8S/c1-18(2)28(7-3-4-8-28)39-23-12-21(5-6-22(23)29(30,31)32)24(33)40-27-15-19-11-20(16-27)14-26(13-19,17-27)25(34)38-9-10-41(35,36)37/h5-6,12,18-20H,3-4,7-11,13-17H2,1-2H3,(H,35,36,37)/p-1.

What are the key properties of 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 601.66 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).