dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid

C8H7F3O3S — CID 162617570

IUPACdideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid
SMILES[2H]C([2H])(c1ccc(C(F)(F)F)cc1)S(=O)(=O)O
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)7-3-1-6(2-4-7)5-15(12,13)14/h1-4H,5H2,(H,12,13,14)/i5D2
InChIKeyONOVHOSDVZXEJE-BFWBPSQCSA-N
MW242.21 g/mol
LogP2.09
Rot. Bonds2

About dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid

dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid (PubChem CID 162617570) has the molecular formula C8H7F3O3S and a molecular weight of 242.21 g/mol. Its IUPAC name is dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Namedideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid
PubChem CID162617570
Molecular FormulaC8H7F3O3S
Molecular Weight242.21 g/mol
Exact Mass242.02
IUPAC Namedideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid
SMILES[2H]C([2H])(c1ccc(C(F)(F)F)cc1)S(=O)(=O)O
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)7-3-1-6(2-4-7)5-15(12,13)14/h1-4H,5H2,(H,12,13,14)/i5D2
InChIKeyONOVHOSDVZXEJE-BFWBPSQCSA-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 ≤ 500242.21
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

2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943
bis[4-(trifluoromethyl)phenyl]phosphane;fluoromethanesulfonic acid
CID 162621899
N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 4637501
N-ethyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 68662627
1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
CID 86059305
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
hydrazine;sulfuric acid;trifluoromethylbenzene
CID 174887305
1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 106584717
N-(methylaminomethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 167065322
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid
CID 58691944
bis[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 102517690

Frequently Asked Questions

What is the IUPAC name of dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid?
The IUPAC name of dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid (CID 162617570) is dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid.
What is the SMILES notation for dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid?
The canonical SMILES for dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid is [2H]C([2H])(c1ccc(C(F)(F)F)cc1)S(=O)(=O)O.
What is the InChIKey of dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid?
The InChIKey is ONOVHOSDVZXEJE-BFWBPSQCSA-N. The full InChI is InChI=1S/C8H7F3O3S/c9-8(10,11)7-3-1-6(2-4-7)5-15(12,13)14/h1-4H,5H2,(H,12,13,14)/i5D2.
What are the key properties of dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid?
dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid has a molecular weight of 242.21 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 dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 162617570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).