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

C11H15F3O4S2 — CID 171923746

IUPAC4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(S)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14OS.CHF3O3S/c1-10(2,3)11-8-4-6-9(12)7-5-8;2-1(3,4)8(5,6)7/h4-7,12H,1-3H3;(H,5,6,7)
InChIKeyVHOFVVVYAFDUSX-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.55
Rot. Bonds1

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

4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid (PubChem CID 171923746) has the molecular formula C11H15F3O4S2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
PubChem CID171923746
Molecular FormulaC11H15F3O4S2
Molecular Weight332.37 g/mol
Exact Mass332.04
IUPAC Name4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(S)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14OS.CHF3O3S/c1-10(2,3)11-8-4-6-9(12)7-5-8;2-1(3,4)8(5,6)7/h4-7,12H,1-3H3;(H,5,6,7)
InChIKeyVHOFVVVYAFDUSX-UHFFFAOYSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid
CID 171932832
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol
CID 101200718
4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
[(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
naphthalene-2-thiol;trifluoromethanesulfonic acid
CID 162622443
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]benzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid (CID 171923746) is 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid is CC(C)(C)Oc1ccc(S)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid?
The InChIKey is VHOFVVVYAFDUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS.CHF3O3S/c1-10(2,3)11-8-4-6-9(12)7-5-8;2-1(3,4)8(5,6)7/h4-7,12H,1-3H3;(H,5,6,7).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid?
4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid has a molecular weight of 332.37 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 171923746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).