thiophen-1-ium;trifluoromethanesulfonate

C5H5F3O3S2 — CID 18615966

IUPACthiophen-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[sH+]c1
InChIInChI=1S/C4H4S.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-4H;(H,5,6,7)
InChIKeyDXWFWRMMRJBESF-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.53
Rot. Bonds

About thiophen-1-ium;trifluoromethanesulfonate

thiophen-1-ium;trifluoromethanesulfonate (PubChem CID 18615966) has the molecular formula C5H5F3O3S2 and a molecular weight of 234.22 g/mol. Its IUPAC name is thiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namethiophen-1-ium;trifluoromethanesulfonate
PubChem CID18615966
Molecular FormulaC5H5F3O3S2
Molecular Weight234.22 g/mol
Exact Mass233.96
IUPAC Namethiophen-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[sH+]c1
InChIInChI=1S/C4H4S.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-4H;(H,5,6,7)
InChIKeyDXWFWRMMRJBESF-UHFFFAOYSA-N
XLogP1.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Trifluoromethylsulfonyl)buta-1,3-diene
CID 53679438
1-(Trifluoromethylsulfonyl)hexa-1,3,5-triene
CID 54188908
1-(Trifluoromethanesulfonyl)prop-1-ene
CID 71392116
Prop-2-enylsulfanyl trifluoromethanesulfonate
CID 88305751
(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene
CID 134502840
3-(Trifluoromethylsulfonyl)thiophene 1,1-dioxide
CID 176161695
3-(Trifluoromethylsulfanyl)thiophene 1,1-dioxide
CID 176172246
(E)-1-(trifluoromethylsulfonyl)-prop-1-ene
CID 13166274
(1-Methylthiophen-1-yl) trifluoromethanesulfonate
CID 15347322
1,1-Dioxothiophene-3-thiol
CID 88474658

Frequently Asked Questions

What is the IUPAC name of thiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of thiophen-1-ium;trifluoromethanesulfonate (CID 18615966) is thiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for thiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for thiophen-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1cc[sH+]c1.
What is the InChIKey of thiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is DXWFWRMMRJBESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4S.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-4H;(H,5,6,7).
What are the key properties of thiophen-1-ium;trifluoromethanesulfonate?
thiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 234.22 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18615966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).