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

C27H32F3O8S- — CID 177111371

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

2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177111371) has the molecular formula C27H32F3O8S- and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
• PubChem CID: 177111371
• Molecular Formula: C27H32F3O8S-
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
• SMILES: CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2C(F)(F)F)CCCC1
• InChI: InChI=1S/C27H33F3O8S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)27(28,29)30)22(31)38-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-39(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35)/p-1
• InChIKey: CSBFTUWTPDOIBJ-UHFFFAOYSA-M
• XLogP: 5.00
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	5.00
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-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The IUPAC name of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177111371) is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

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

The canonical SMILES for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CC1(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-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The InChIKey is CSBFTUWTPDOIBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33F3O8S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)27(28,29)30)22(31)38-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-39(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35)/p-1.

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

2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 573.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).