[2-(trifluoromethyl)phenyl]methanesulfonic acid

C8H7F3O3S — CID 86065127

IUPAC[2-(trifluoromethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)7-4-2-1-3-6(7)5-15(12,13)14/h1-4H,5H2,(H,12,13,14)
InChIKeyKUCRAQDBLZUBQD-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.09
Rot. Bonds2

About [2-(trifluoromethyl)phenyl]methanesulfonic acid

[2-(trifluoromethyl)phenyl]methanesulfonic acid (PubChem CID 86065127) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methanesulfonic acid
PubChem CID86065127
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name[2-(trifluoromethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)7-4-2-1-3-6(7)5-15(12,13)14/h1-4H,5H2,(H,12,13,14)
InChIKeyKUCRAQDBLZUBQD-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
N-(2-aminoethyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 120998849
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid
CID 58052812
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
N-methyl-N-piperidin-4-yl-1-[2-(trifluoromethyl)phenyl]methanesulfonamide;hydrochloride
CID 120999709
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid
CID 59771647
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
CID 87855006
CID 87855006

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methanesulfonic acid?
The IUPAC name of [2-(trifluoromethyl)phenyl]methanesulfonic acid (CID 86065127) is [2-(trifluoromethyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methanesulfonic acid?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methanesulfonic acid is O=S(=O)(O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methanesulfonic acid?
The InChIKey is KUCRAQDBLZUBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c9-8(10,11)7-4-2-1-3-6(7)5-15(12,13)14/h1-4H,5H2,(H,12,13,14).
What are the key properties of [2-(trifluoromethyl)phenyl]methanesulfonic acid?
[2-(trifluoromethyl)phenyl]methanesulfonic acid has a molecular weight of 240.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 86065127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).