[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate

C17H17F3O4S — CID 23504217

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3O4S/c1-16(2,3)23-13-6-8-14(9-7-13)24-25(21,22)15-10-4-12(5-11-15)17(18,19)20/h4-11H,1-3H3
InChIKeySIIMGXUMYNJQPZ-UHFFFAOYSA-N
MW374.38 g/mol
LogP4.65
Rot. Bonds4

About [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate

[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 23504217) has the molecular formula C17H17F3O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID23504217
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3O4S/c1-16(2,3)23-13-6-8-14(9-7-13)24-25(21,22)15-10-4-12(5-11-15)17(18,19)20/h4-11H,1-3H3
InChIKeySIIMGXUMYNJQPZ-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 23504217) is [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate is CC(C)(C)Oc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is SIIMGXUMYNJQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-16(2,3)23-13-6-8-14(9-7-13)24-25(21,22)15-10-4-12(5-11-15)17(18,19)20/h4-11H,1-3H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 374.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23504217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).