2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid

C18H21F3O9S — CID 177112194

IUPAC2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
SMILESCC1(Oc2cc(C(=O)OCC(=O)OCCS(=O)(=O)O)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C18H21F3O9S/c1-17(6-2-3-7-17)29-14-10-12(4-5-13(14)30-18(19,20)21)16(23)28-11-15(22)27-8-9-31(24,25)26/h4-5,10H,2-3,6-9,11H2,1H3,(H,24,25,26)
InChIKeyJEDVNGCQOQJQAA-UHFFFAOYSA-N
MW470.42 g/mol
LogP2.88
Rot. Bonds9

About 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid

2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid (PubChem CID 177112194) has the molecular formula C18H21F3O9S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
PubChem CID177112194
Molecular FormulaC18H21F3O9S
Molecular Weight470.42 g/mol
Exact Mass470.09
IUPAC Name2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
SMILESCC1(Oc2cc(C(=O)OCC(=O)OCCS(=O)(=O)O)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C18H21F3O9S/c1-17(6-2-3-7-17)29-14-10-12(4-5-13(14)30-18(19,20)21)16(23)28-11-15(22)27-8-9-31(24,25)26/h4-5,10H,2-3,6-9,11H2,1H3,(H,24,25,26)
InChIKeyJEDVNGCQOQJQAA-UHFFFAOYSA-N
XLogP2.88
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 177111084
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101
2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111867
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177112027
4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene
CID 170539185
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-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111158
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111100
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid?
The IUPAC name of 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid (CID 177112194) is 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid is CC1(Oc2cc(C(=O)OCC(=O)OCCS(=O)(=O)O)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid?
The InChIKey is JEDVNGCQOQJQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O9S/c1-17(6-2-3-7-17)29-14-10-12(4-5-13(14)30-18(19,20)21)16(23)28-11-15(22)27-8-9-31(24,25)26/h4-5,10H,2-3,6-9,11H2,1H3,(H,24,25,26).
What are the key properties of 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid?
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid has a molecular weight of 470.42 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid is sourced from PubChem (CID 177112194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).