[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium

C7H3F4O2S+ — CID 174513039

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
SMILESO=[S+]c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C7H3F4O2S/c8-5-3-4(14-12)1-2-6(5)13-7(9,10)11/h1-3H/q+1
InChIKeyYEWIYSJTQWSUQM-UHFFFAOYSA-N
MW227.16 g/mol
LogP2.51
Rot. Bonds2

About [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium

[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium (PubChem CID 174513039) has the molecular formula C7H3F4O2S+ and a molecular weight of 227.16 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
PubChem CID174513039
Molecular FormulaC7H3F4O2S+
Molecular Weight227.16 g/mol
Exact Mass226.98
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
SMILESO=[S+]c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C7H3F4O2S/c8-5-3-4(14-12)1-2-6(5)13-7(9,10)11/h1-3H/q+1
InChIKeyYEWIYSJTQWSUQM-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(2-iodopropan-2-yl)-1-(trifluoromethoxy)benzene
CID 134444150
3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid
CID 67274601
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459810
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
CID 135133798
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674
(Z)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 170877218
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium (CID 174513039) is [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium is O=[S+]c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium?
The InChIKey is YEWIYSJTQWSUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4O2S/c8-5-3-4(14-12)1-2-6(5)13-7(9,10)11/h1-3H/q+1.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium?
[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium has a molecular weight of 227.16 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium is sourced from PubChem (CID 174513039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).