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

C28H32F3O9S- — CID 177111851

IUPAC2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESC=CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C28H33F3O9S/c1-2-26(7-3-4-8-26)38-22-12-20(5-6-21(22)39-28(29,30)31)23(32)40-27-15-18-11-19(16-27)14-25(13-18,17-27)24(33)37-9-10-41(34,35)36/h2,5-6,12,18-19H,1,3-4,7-11,13-17H2,(H,34,35,36)/p-1
InChIKeyNCEMVLOUEOBFHW-UHFFFAOYSA-M
MW601.62 g/mol
LogP5.05
Rot. Bonds10

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

2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177111851) has the molecular formula C28H32F3O9S- and a molecular weight of 601.62 g/mol. Its IUPAC name is 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
PubChem CID177111851
Molecular FormulaC28H32F3O9S-
Molecular Weight601.62 g/mol
Exact Mass601.17
IUPAC Name2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESC=CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C28H33F3O9S/c1-2-26(7-3-4-8-26)38-22-12-20(5-6-21(22)39-28(29,30)31)23(32)40-27-15-18-11-19(16-27)14-25(13-18,17-27)24(33)37-9-10-41(34,35)36/h2,5-6,12,18-19H,1,3-4,7-11,13-17H2,(H,34,35,36)/p-1
InChIKeyNCEMVLOUEOBFHW-UHFFFAOYSA-M
XLogP5.05
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177111851) is 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is C=CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is NCEMVLOUEOBFHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33F3O9S/c1-2-26(7-3-4-8-26)38-22-12-20(5-6-21(22)39-28(29,30)31)23(32)40-27-15-18-11-19(16-27)14-25(13-18,17-27)24(33)37-9-10-41(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-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 601.62 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).