2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid

C7H4F6O3S2 — CID 171931097

IUPAC2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid
SMILESFc1ccc(S)c(F)c1F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H3F3S.CHF3O3S/c7-3-1-2-4(10)6(9)5(3)8;2-1(3,4)8(5,6)7/h1-2,10H;(H,5,6,7)
InChIKeyIXRKCAQNWPPCEY-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.79
Rot. Bonds

About 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid

2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid (PubChem CID 171931097) has the molecular formula C7H4F6O3S2 and a molecular weight of 314.23 g/mol. Its IUPAC name is 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid
PubChem CID171931097
Molecular FormulaC7H4F6O3S2
Molecular Weight314.23 g/mol
Exact Mass313.95
IUPAC Name2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid
SMILESFc1ccc(S)c(F)c1F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H3F3S.CHF3O3S/c7-3-1-2-4(10)6(9)5(3)8;2-1(3,4)8(5,6)7/h1-2,10H;(H,5,6,7)
InChIKeyIXRKCAQNWPPCEY-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid (CID 171931097) is 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid is Fc1ccc(S)c(F)c1F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid?
The InChIKey is IXRKCAQNWPPCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3S.CHF3O3S/c7-3-1-2-4(10)6(9)5(3)8;2-1(3,4)8(5,6)7/h1-2,10H;(H,5,6,7).
What are the key properties of 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid?
2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid has a molecular weight of 314.23 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 171931097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).