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

C28H32F3O8S- — CID 177112022

IUPAC2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESC=CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2C(F)(F)F)CCCC1
InChIInChI=1S/C28H33F3O8S/c1-2-26(7-3-4-8-26)38-22-12-20(5-6-21(22)28(29,30)31)23(32)39-27-15-18-11-19(16-27)14-25(13-18,17-27)24(33)37-9-10-40(34,35)36/h2,5-6,12,18-19H,1,3-4,7-11,13-17H2,(H,34,35,36)/p-1
InChIKeyHRWNUCKLOOQRFD-UHFFFAOYSA-M
MW585.62 g/mol
LogP5.17
Rot. Bonds9

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

2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177112022) has the molecular formula C28H32F3O8S- and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
PubChem CID177112022
Molecular FormulaC28H32F3O8S-
Molecular Weight585.62 g/mol
Exact Mass585.18
IUPAC Name2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESC=CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2C(F)(F)F)CCCC1
InChIInChI=1S/C28H33F3O8S/c1-2-26(7-3-4-8-26)38-22-12-20(5-6-21(22)28(29,30)31)23(32)39-27-15-18-11-19(16-27)14-25(13-18,17-27)24(33)37-9-10-40(34,35)36/h2,5-6,12,18-19H,1,3-4,7-11,13-17H2,(H,34,35,36)/p-1
InChIKeyHRWNUCKLOOQRFD-UHFFFAOYSA-M
XLogP5.17
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylphenoxy]propane-1-sulfonic acid
CID 59729839
2-[2-(Adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267702
2-[4-[3-(2,3-Dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 138509551
2-[2-(Adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828190
Methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate
CID 154630539
CID 157620074
CID 157620074
CID 157620075
CID 157620075
2-[2-(Adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 157945338
CID 158038668
CID 158038668
CID 158038669
CID 158038669
CID 158098970
CID 158098970
CID 158098972
CID 158098972

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177112022) is 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is C=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-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is HRWNUCKLOOQRFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33F3O8S/c1-2-26(7-3-4-8-26)38-22-12-20(5-6-21(22)28(29,30)31)23(32)39-27-15-18-11-19(16-27)14-25(13-18,17-27)24(33)37-9-10-40(34,35)36/h2,5-6,12,18-19H,1,3-4,7-11,13-17H2,(H,34,35,36)/p-1.
What are the key properties of 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 585.62 g/mol, XLogP of 5.17, 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-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177112022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).