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

C17H17F3O4S — CID 22593433

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O4S/c1-16(2,3)23-12-8-10-13(11-9-12)24-25(21,22)15-7-5-4-6-14(15)17(18,19)20/h4-11H,1-3H3
InChIKeyNQHFXQKIRKDFOV-UHFFFAOYSA-N
MW374.38 g/mol
LogP4.65
Rot. Bonds4

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

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate (PubChem CID 22593433) 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] 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate
PubChem CID22593433
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O4S/c1-16(2,3)23-12-8-10-13(11-9-12)24-25(21,22)15-7-5-4-6-14(15)17(18,19)20/h4-11H,1-3H3
InChIKeyNQHFXQKIRKDFOV-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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Related Compounds

[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 78786931
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate
CID 22593428
[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
lithium;[2,6-bis(trifluoromethyl)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]phosphanylmethanone;hydride
CID 173245534
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 55352408
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
CID 86761982
diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593408
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate
CID 174408874

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate (CID 22593433) is [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate is CC(C)(C)Oc1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is NQHFXQKIRKDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-16(2,3)23-12-8-10-13(11-9-12)24-25(21,22)15-7-5-4-6-14(15)17(18,19)20/h4-11H,1-3H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate?
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(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] 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22593433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).