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

C20H24F3O7S- — CID 177111092

IUPAC2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C20H25F3O7S/c1-12(2)19(11-13-3-5-15(19)9-13)29-17-10-14(4-6-16(17)30-20(21,22)23)18(24)28-7-8-31(25,26)27/h4,6,10,12-13,15H,3,5,7-9,11H2,1-2H3,(H,25,26,27)/p-1
InChIKeyVTLXKUFXIAPSDQ-UHFFFAOYSA-M
MW465.47 g/mol
LogP3.88
Rot. Bonds8

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

2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111092) has the molecular formula C20H24F3O7S- and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111092
Molecular FormulaC20H24F3O7S-
Molecular Weight465.47 g/mol
Exact Mass465.12
IUPAC Name2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C20H25F3O7S/c1-12(2)19(11-13-3-5-15(19)9-13)29-17-10-14(4-6-16(17)30-20(21,22)23)18(24)28-7-8-31(25,26)27/h4,6,10,12-13,15H,3,5,7-9,11H2,1-2H3,(H,25,26,27)/p-1
InChIKeyVTLXKUFXIAPSDQ-UHFFFAOYSA-M
XLogP3.88
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate with MolForge

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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-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101
2-[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111890
2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177112187
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
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-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
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111843
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-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111092) is 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1C2.
What is the InChIKey of 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is VTLXKUFXIAPSDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25F3O7S/c1-12(2)19(11-13-3-5-15(19)9-13)29-17-10-14(4-6-16(17)30-20(21,22)23)18(24)28-7-8-31(25,26)27/h4,6,10,12-13,15H,3,5,7-9,11H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 465.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).