2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C20H20F3O7S- — CID 177111467

IUPAC2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C20H21F3O7S/c1-3-19(2,15-7-5-4-6-8-15)29-17-13-14(9-10-16(17)30-20(21,22)23)18(24)28-11-12-31(25,26)27/h4-10,13H,3,11-12H2,1-2H3,(H,25,26,27)/p-1
InChIKeySBHSUTXLQSDCBJ-UHFFFAOYSA-M
MW461.43 g/mol
LogP3.99
Rot. Bonds9

About 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111467) has the molecular formula C20H20F3O7S- and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111467
Molecular FormulaC20H20F3O7S-
Molecular Weight461.43 g/mol
Exact Mass461.09
IUPAC Name2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C20H21F3O7S/c1-3-19(2,15-7-5-4-6-8-15)29-17-13-14(9-10-16(17)30-20(21,22)23)18(24)28-11-12-31(25,26)27/h4-10,13H,3,11-12H2,1-2H3,(H,25,26,27)/p-1
InChIKeySBHSUTXLQSDCBJ-UHFFFAOYSA-M
XLogP3.99
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111467) is 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is SBHSUTXLQSDCBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21F3O7S/c1-3-19(2,15-7-5-4-6-8-15)29-17-13-14(9-10-16(17)30-20(21,22)23)18(24)28-11-12-31(25,26)27/h4-10,13H,3,11-12H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 461.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).