2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C18H20F3O6S- — CID 177112187

IUPAC2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C18H21F3O6S/c1-17(10-11-2-4-13(17)8-11)27-15-9-12(3-5-14(15)18(19,20)21)16(22)26-6-7-28(23,24)25/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,23,24,25)/p-1
InChIKeyOLFYKLMDFMCCEW-UHFFFAOYSA-M
MW421.41 g/mol
LogP3.36
Rot. Bonds6

About 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177112187) has the molecular formula C18H20F3O6S- and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177112187
Molecular FormulaC18H20F3O6S-
Molecular Weight421.41 g/mol
Exact Mass421.09
IUPAC Name2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C18H21F3O6S/c1-17(10-11-2-4-13(17)8-11)27-15-9-12(3-5-14(15)18(19,20)21)16(22)26-6-7-28(23,24)25/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,23,24,25)/p-1
InChIKeyOLFYKLMDFMCCEW-UHFFFAOYSA-M
XLogP3.36
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
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-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111281
2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111565
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
2-[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111890
2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid
CID 177111167
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 177111656
2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
CID 177111454

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177112187) is 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CC2CCC1C2.
What is the InChIKey of 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is OLFYKLMDFMCCEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21F3O6S/c1-17(10-11-2-4-13(17)8-11)27-15-9-12(3-5-14(15)18(19,20)21)16(22)26-6-7-28(23,24)25/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 421.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177112187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).