2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid

C13H17FO7S — CID 177111171

IUPAC2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESCCOC(C)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C13H17FO7S/c1-3-19-9(2)21-12-8-10(4-5-11(12)14)13(15)20-6-7-22(16,17)18/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)
InChIKeyDRDMOGLKWZRNCY-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.63
Rot. Bonds8

About 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid

2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid (PubChem CID 177111171) has the molecular formula C13H17FO7S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
PubChem CID177111171
Molecular FormulaC13H17FO7S
Molecular Weight336.34 g/mol
Exact Mass336.07
IUPAC Name2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESCCOC(C)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C13H17FO7S/c1-3-19-9(2)21-12-8-10(4-5-11(12)14)13(15)20-6-7-22(16,17)18/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)
InChIKeyDRDMOGLKWZRNCY-UHFFFAOYSA-N
XLogP1.63
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111158
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
CID 157139056
CID 157139056
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid
CID 177112061
ethyl 3,4-bis(1-methoxyethoxy)benzoate
CID 68655330
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid (CID 177111171) is 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid is CCOC(C)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F.
What is the InChIKey of 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid?
The InChIKey is DRDMOGLKWZRNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO7S/c1-3-19-9(2)21-12-8-10(4-5-11(12)14)13(15)20-6-7-22(16,17)18/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid?
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid has a molecular weight of 336.34 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).