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

C19H23F3O7S — CID 177111101

IUPAC2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
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)
InChIKeyHHMUMYWYULVPKW-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.98
Rot. Bonds8

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

2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid (PubChem CID 177111101) has the molecular formula C19H23F3O7S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
PubChem CID177111101
Molecular FormulaC19H23F3O7S
Molecular Weight452.45 g/mol
Exact Mass452.11
IUPAC Name2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
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)
InChIKeyHHMUMYWYULVPKW-UHFFFAOYSA-N
XLogP3.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]oxyethanesulfonate
CID 177111100
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092
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-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177112187
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
2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177112027
2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111867
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-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid
CID 177111167
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid (CID 177111101) is 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid 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]oxyethanesulfonic acid?
The InChIKey is HHMUMYWYULVPKW-UHFFFAOYSA-N. 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).
What are the key properties of 2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid has a molecular weight of 452.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]oxyethanesulfonic acid is sourced from PubChem (CID 177111101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).