2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate

C20H18FO6S- — CID 177112268

IUPAC2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F
InChIInChI=1S/C20H19FO6S/c1-20(2,11-10-15-6-4-3-5-7-15)27-18-14-16(8-9-17(18)21)19(22)26-12-13-28(23,24)25/h3-9,14H,12-13H2,1-2H3,(H,23,24,25)/p-1
InChIKeySOEQYISUMPFVKL-UHFFFAOYSA-M
MW405.42 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate

2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate (PubChem CID 177112268) has the molecular formula C20H18FO6S- and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
PubChem CID177112268
Molecular FormulaC20H18FO6S-
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F
InChIInChI=1S/C20H19FO6S/c1-20(2,11-10-15-6-4-3-5-7-15)27-18-14-16(8-9-17(18)21)19(22)26-12-13-28(23,24)25/h3-9,14H,12-13H2,1-2H3,(H,23,24,25)/p-1
InChIKeySOEQYISUMPFVKL-UHFFFAOYSA-M
XLogP2.74
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]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-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111498
phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177111798
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
CID 177111606
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111890

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate (CID 177112268) is 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate is CC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F.
What is the InChIKey of 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate?
The InChIKey is SOEQYISUMPFVKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19FO6S/c1-20(2,11-10-15-6-4-3-5-7-15)27-18-14-16(8-9-17(18)21)19(22)26-12-13-28(23,24)25/h3-9,14H,12-13H2,1-2H3,(H,23,24,25)/p-1.
What are the key properties of 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate?
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate has a molecular weight of 405.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate is sourced from PubChem (CID 177112268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).