2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C19H22F3O7S- — CID 177111100

IUPAC2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C19H23F3O7S/c1-2-18(11-12-3-5-14(18)9-12)28-16-10-13(4-6-15(16)29-19(20,21)22)17(23)27-7-8-30(24,25)26/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,24,25,26)/p-1
InChIKeyHHMUMYWYULVPKW-UHFFFAOYSA-M
MW451.44 g/mol
LogP3.63
Rot. Bonds8

About 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111100) has the molecular formula C19H22F3O7S- and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111100
Molecular FormulaC19H22F3O7S-
Molecular Weight451.44 g/mol
Exact Mass451.10
IUPAC Name2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C19H23F3O7S/c1-2-18(11-12-3-5-14(18)9-12)28-16-10-13(4-6-15(16)29-19(20,21)22)17(23)27-7-8-30(24,25)26/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,24,25,26)/p-1
InChIKeyHHMUMYWYULVPKW-UHFFFAOYSA-M
XLogP3.63
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092
2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177112187
2-[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111890
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111498
2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111071
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid
CID 177112213
2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111281
2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 177111084
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
CID 177112194

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111100) is 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1C2.
What is the InChIKey of 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is HHMUMYWYULVPKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23F3O7S/c1-2-18(11-12-3-5-14(18)9-12)28-16-10-13(4-6-15(16)29-19(20,21)22)17(23)27-7-8-30(24,25)26/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,24,25,26)/p-1.
What are the key properties of 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 451.44 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).