2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate

C17H24FO7S- — CID 177111700

IUPAC2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
SMILESCC(C)COC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)C(C)C
InChIInChI=1S/C17H25FO7S/c1-11(2)10-24-17(12(3)4)25-15-9-13(5-6-14(15)18)16(19)23-7-8-26(20,21)22/h5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,20,21,22)/p-1
InChIKeyGWUYPHIYMRYPBF-UHFFFAOYSA-M
MW391.44 g/mol
LogP2.56
Rot. Bonds10

About 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate

2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate (PubChem CID 177111700) has the molecular formula C17H24FO7S- and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
PubChem CID177111700
Molecular FormulaC17H24FO7S-
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
SMILESCC(C)COC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)C(C)C
InChIInChI=1S/C17H25FO7S/c1-11(2)10-24-17(12(3)4)25-15-9-13(5-6-14(15)18)16(19)23-7-8-26(20,21)22/h5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,20,21,22)/p-1
InChIKeyGWUYPHIYMRYPBF-UHFFFAOYSA-M
XLogP2.56
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
CID 177111661
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111498
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
CID 106450528
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate (CID 177111700) is 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate is CC(C)COC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)C(C)C.
What is the InChIKey of 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate?
The InChIKey is GWUYPHIYMRYPBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25FO7S/c1-11(2)10-24-17(12(3)4)25-15-9-13(5-6-14(15)18)16(19)23-7-8-26(20,21)22/h5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,20,21,22)/p-1.
What are the key properties of 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate?
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate has a molecular weight of 391.44 g/mol, XLogP of 2.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).