2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C21H18F3O7S- — CID 177111195

IUPAC2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C21H19F3O7S/c1-20(2,11-10-15-6-4-3-5-7-15)30-18-14-16(8-9-17(18)31-21(22,23)24)19(25)29-12-13-32(26,27)28/h3-9,14H,12-13H2,1-2H3,(H,26,27,28)/p-1
InChIKeyWGHNIPPJXWREDB-UHFFFAOYSA-M
MW471.43 g/mol
LogP3.50
Rot. Bonds7

About 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111195) has the molecular formula C21H18F3O7S- and a molecular weight of 471.43 g/mol. Its IUPAC name is 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111195
Molecular FormulaC21H18F3O7S-
Molecular Weight471.43 g/mol
Exact Mass471.07
IUPAC Name2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C21H19F3O7S/c1-20(2,11-10-15-6-4-3-5-7-15)30-18-14-16(8-9-17(18)31-21(22,23)24)19(25)29-12-13-32(26,27)28/h3-9,14H,12-13H2,1-2H3,(H,26,27,28)/p-1
InChIKeyWGHNIPPJXWREDB-UHFFFAOYSA-M
XLogP3.50
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111195) is 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is WGHNIPPJXWREDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19F3O7S/c1-20(2,11-10-15-6-4-3-5-7-15)30-18-14-16(8-9-17(18)31-21(22,23)24)19(25)29-12-13-32(26,27)28/h3-9,14H,12-13H2,1-2H3,(H,26,27,28)/p-1.
What are the key properties of 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 471.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).