2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C13H12F6O3S2 — CID 87943176

IUPAC2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCc1cc2ccccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H12F3S.CHF3O3S/c1-2-5-10-8-9-6-3-4-7-11(9)16(10)12(13,14)15;2-1(3,4)8(5,6)7/h3-4,6-8H,2,5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyFMYMFKNGYFCKLS-UHFFFAOYSA-M
MW394.36 g/mol
LogP5.07
Rot. Bonds2

About 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943176) has the molecular formula C13H12F6O3S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943176
Molecular FormulaC13H12F6O3S2
Molecular Weight394.36 g/mol
Exact Mass394.01
IUPAC Name2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCc1cc2ccccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H12F3S.CHF3O3S/c1-2-5-10-8-9-6-3-4-7-11(9)16(10)12(13,14)15;2-1(3,4)8(5,6)7/h3-4,6-8H,2,5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyFMYMFKNGYFCKLS-UHFFFAOYSA-M
XLogP5.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943176) is 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is CCCc1cc2ccccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is FMYMFKNGYFCKLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F3S.CHF3O3S/c1-2-5-10-8-9-6-3-4-7-11(9)16(10)12(13,14)15;2-1(3,4)8(5,6)7/h3-4,6-8H,2,5H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 394.36 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).