benzene;trifluoromethanesulfonic acid

C7H7F3O3S — CID 87157881

IUPACbenzene;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7)
InChIKeySOTVPQOAZNKYSI-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.08
Rot. Bonds

About benzene;trifluoromethanesulfonic acid

benzene;trifluoromethanesulfonic acid (PubChem CID 87157881) has the molecular formula C7H7F3O3S and a molecular weight of 228.19 g/mol. Its IUPAC name is benzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebenzene;trifluoromethanesulfonic acid
PubChem CID87157881
Molecular FormulaC7H7F3O3S
Molecular Weight228.19 g/mol
Exact Mass228.01
IUPAC Namebenzene;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7)
InChIKeySOTVPQOAZNKYSI-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

benzene;trifluoromethanesulfonic acid;pentahydrofluoride
CID 174901351
benzene;copper;trifluoromethanesulfonic acid
CID 87130846
benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid
CID 160685071
platinum;trifluoromethanesulfonic acid
CID 87655055
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
trifluoromethanesulfonic acid;zinc
CID 45051803
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
CID 51003843
CID 51003843
benzene;rhodium(2+);trifluoromethanesulfonic acid
CID 157419342
CID 11441475
CID 11441475
hafnium;trifluoromethanesulfonic acid;hydrate
CID 174756468

Frequently Asked Questions

What is the IUPAC name of benzene;trifluoromethanesulfonic acid?
The IUPAC name of benzene;trifluoromethanesulfonic acid (CID 87157881) is benzene;trifluoromethanesulfonic acid.
What is the SMILES notation for benzene;trifluoromethanesulfonic acid?
The canonical SMILES for benzene;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.c1ccccc1.
What is the InChIKey of benzene;trifluoromethanesulfonic acid?
The InChIKey is SOTVPQOAZNKYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7).
What are the key properties of benzene;trifluoromethanesulfonic acid?
benzene;trifluoromethanesulfonic acid has a molecular weight of 228.19 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 87157881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).