2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C17H20F3O8S- — CID 177111204

IUPAC2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)OC1CCCC1
InChIInChI=1S/C17H21F3O8S/c1-11(26-13-4-2-3-5-13)27-15-10-12(6-7-14(15)28-17(18,19)20)16(21)25-8-9-29(22,23)24/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,22,23,24)/p-1
InChIKeyLQFBNBGEYFLOTB-UHFFFAOYSA-M
MW441.40 g/mol
LogP2.97
Rot. Bonds9

About 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111204) has the molecular formula C17H20F3O8S- and a molecular weight of 441.40 g/mol. Its IUPAC name is 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111204
Molecular FormulaC17H20F3O8S-
Molecular Weight441.40 g/mol
Exact Mass441.08
IUPAC Name2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)OC1CCCC1
InChIInChI=1S/C17H21F3O8S/c1-11(26-13-4-2-3-5-13)27-15-10-12(6-7-14(15)28-17(18,19)20)16(21)25-8-9-29(22,23)24/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,22,23,24)/p-1
InChIKeyLQFBNBGEYFLOTB-UHFFFAOYSA-M
XLogP2.97
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111204) is 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)OC1CCCC1.
What is the InChIKey of 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is LQFBNBGEYFLOTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21F3O8S/c1-11(26-13-4-2-3-5-13)27-15-10-12(6-7-14(15)28-17(18,19)20)16(21)25-8-9-29(22,23)24/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,22,23,24)/p-1.
What are the key properties of 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 441.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyclopentyloxyethoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).