benzonitrile;trifluoromethanesulfonic acid

C8H6F3NO3S — CID 174512236

IUPACbenzonitrile;trifluoromethanesulfonic acid
SMILESN#Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H5N.CHF3O3S/c8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
InChIKeyLVEUSUXBDLUKFZ-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.95
Rot. Bonds

About benzonitrile;trifluoromethanesulfonic acid

benzonitrile;trifluoromethanesulfonic acid (PubChem CID 174512236) has the molecular formula C8H6F3NO3S and a molecular weight of 253.20 g/mol. Its IUPAC name is benzonitrile;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebenzonitrile;trifluoromethanesulfonic acid
PubChem CID174512236
Molecular FormulaC8H6F3NO3S
Molecular Weight253.20 g/mol
Exact Mass253.00
IUPAC Namebenzonitrile;trifluoromethanesulfonic acid
SMILESN#Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H5N.CHF3O3S/c8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
InChIKeyLVEUSUXBDLUKFZ-UHFFFAOYSA-N
XLogP1.95
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;trifluoromethanesulfonic acid?
The IUPAC name of benzonitrile;trifluoromethanesulfonic acid (CID 174512236) is benzonitrile;trifluoromethanesulfonic acid.
What is the SMILES notation for benzonitrile;trifluoromethanesulfonic acid?
The canonical SMILES for benzonitrile;trifluoromethanesulfonic acid is N#Cc1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of benzonitrile;trifluoromethanesulfonic acid?
The InChIKey is LVEUSUXBDLUKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.CHF3O3S/c8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7).
What are the key properties of benzonitrile;trifluoromethanesulfonic acid?
benzonitrile;trifluoromethanesulfonic acid has a molecular weight of 253.20 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;trifluoromethanesulfonic acid is sourced from PubChem (CID 174512236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).