2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C18H22F3O7S- — CID 177111790

IUPAC2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C18H23F3O7S/c1-12(2)17(7-3-4-8-17)27-15-11-13(5-6-14(15)28-18(19,20)21)16(22)26-9-10-29(23,24)25/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,23,24,25)/p-1
InChIKeyWPPZYKVAOYKDLJ-UHFFFAOYSA-M
MW439.43 g/mol
LogP3.63
Rot. Bonds8

About 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111790) has the molecular formula C18H22F3O7S- and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111790
Molecular FormulaC18H22F3O7S-
Molecular Weight439.43 g/mol
Exact Mass439.10
IUPAC Name2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C18H23F3O7S/c1-12(2)17(7-3-4-8-17)27-15-11-13(5-6-14(15)28-18(19,20)21)16(22)26-9-10-29(23,24)25/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,23,24,25)/p-1
InChIKeyWPPZYKVAOYKDLJ-UHFFFAOYSA-M
XLogP3.63
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111790) is 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is WPPZYKVAOYKDLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F3O7S/c1-12(2)17(7-3-4-8-17)27-15-11-13(5-6-14(15)28-18(19,20)21)16(22)26-9-10-29(23,24)25/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,23,24,25)/p-1.
What are the key properties of 2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 439.43 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-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).