4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)

C13H17F9O11S3 — CID 161450593

IUPAC4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
SMILESCC(C)(C)Oc1ccc(O)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14O2.3CHF3O3S/c1-10(2,3)12-9-6-4-8(11)5-7-9;3*2-1(3,4)8(5,6)7/h4-7,11H,1-3H3;3*(H,5,6,7)
InChIKeyWAMBPEBXOJBKNE-UHFFFAOYSA-N
MW616.45 g/mol
LogP3.75
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)

4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid) (PubChem CID 161450593) has the molecular formula C13H17F9O11S3 and a molecular weight of 616.45 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
PubChem CID161450593
Molecular FormulaC13H17F9O11S3
Molecular Weight616.45 g/mol
Exact Mass615.98
IUPAC Name4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
SMILESCC(C)(C)Oc1ccc(O)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14O2.3CHF3O3S/c1-10(2,3)12-9-6-4-8(11)5-7-9;3*2-1(3,4)8(5,6)7/h4-7,11H,1-3H3;3*(H,5,6,7)
InChIKeyWAMBPEBXOJBKNE-UHFFFAOYSA-N
XLogP3.75
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.45
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
CID 171923746
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid
CID 171932832
2-[(2-methylpropan-2-yl)oxy]phenol;4-[(2-methylpropan-2-yl)oxy]phenol
CID 137362821
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
4-[chloro(difluoro)methoxy]phenol
CID 13253418
[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate
CID 141158801
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate
CID 174540871
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid) (CID 161450593) is 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid).
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid) is CC(C)(C)Oc1ccc(O)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)?
The InChIKey is WAMBPEBXOJBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.3CHF3O3S/c1-10(2,3)12-9-6-4-8(11)5-7-9;3*2-1(3,4)8(5,6)7/h4-7,11H,1-3H3;3*(H,5,6,7).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)?
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid) has a molecular weight of 616.45 g/mol, XLogP of 3.75, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid) is sourced from PubChem (CID 161450593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).