[dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

C13H12F10O3S2 — CID 139975080

IUPAC[dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCS(C)(Cc1ccc(C(F)(F)F)cc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F10O3S2/c1-27(2,7-8-3-5-9(6-4-8)10(14,15)16)26-28(24,25)13(22,23)11(17,18)12(19,20)21/h3-6H,7H2,1-2H3
InChIKeyWNWSLEHBCJNXTJ-UHFFFAOYSA-N
MW470.35 g/mol
LogP5.32
Rot. Bonds6

About [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

[dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 139975080) has the molecular formula C13H12F10O3S2 and a molecular weight of 470.35 g/mol. Its IUPAC name is [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID139975080
Molecular FormulaC13H12F10O3S2
Molecular Weight470.35 g/mol
Exact Mass470.01
IUPAC Name[dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCS(C)(Cc1ccc(C(F)(F)F)cc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F10O3S2/c1-27(2,7-8-3-5-9(6-4-8)10(14,15)16)26-28(24,25)13(22,23)11(17,18)12(19,20)21/h3-6H,7H2,1-2H3
InChIKeyWNWSLEHBCJNXTJ-UHFFFAOYSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139975004
[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975030
[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139975045
[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139974852
[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 176551410
N-ethyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 68662627
1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
CID 86059305
N-(methylaminomethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 167065322
[dimethyl(phenyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87263744
N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 4637501
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51130123

Frequently Asked Questions

What is the IUPAC name of [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 139975080) is [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is CS(C)(Cc1ccc(C(F)(F)F)cc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is WNWSLEHBCJNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F10O3S2/c1-27(2,7-8-3-5-9(6-4-8)10(14,15)16)26-28(24,25)13(22,23)11(17,18)12(19,20)21/h3-6H,7H2,1-2H3.
What are the key properties of [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
[dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 470.35 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[[4-(trifluoromethyl)phenyl]methyl]-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 139975080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).