2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate

C18H20FO7S- — CID 177111077

IUPAC2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
SMILESC=C(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CCC1O2
InChIInChI=1S/C18H21FO7S/c1-11(2)18(10-13-4-6-16(18)25-13)26-15-9-12(3-5-14(15)19)17(20)24-7-8-27(21,22)23/h3,5,9,13,16H,1,4,6-8,10H2,2H3,(H,21,22,23)/p-1
InChIKeyKOQKHHLAGPJRNV-UHFFFAOYSA-M
MW399.42 g/mol
LogP2.17
Rot. Bonds7

About 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate

2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate (PubChem CID 177111077) has the molecular formula C18H20FO7S- and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
PubChem CID177111077
Molecular FormulaC18H20FO7S-
Molecular Weight399.42 g/mol
Exact Mass399.09
IUPAC Name2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
SMILESC=C(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CCC1O2
InChIInChI=1S/C18H21FO7S/c1-11(2)18(10-13-4-6-16(18)25-13)26-15-9-12(3-5-14(15)19)17(20)24-7-8-27(21,22)23/h3,5,9,13,16H,1,4,6-8,10H2,2H3,(H,21,22,23)/p-1
InChIKeyKOQKHHLAGPJRNV-UHFFFAOYSA-M
XLogP2.17
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
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
2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177112187
3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid
CID 170685933
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
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-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate (CID 177111077) is 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate is C=C(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CCC1O2.
What is the InChIKey of 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate?
The InChIKey is KOQKHHLAGPJRNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21FO7S/c1-11(2)18(10-13-4-6-16(18)25-13)26-15-9-12(3-5-14(15)19)17(20)24-7-8-27(21,22)23/h3,5,9,13,16H,1,4,6-8,10H2,2H3,(H,21,22,23)/p-1.
What are the key properties of 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate?
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate has a molecular weight of 399.42 g/mol, XLogP of 2.17, 7 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-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).