[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate

C14H13F11O3S2 — CID 139975045

IUPAC[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
SMILESCS(C)(Cc1ccccc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F11O3S2/c1-29(2,8-9-6-4-3-5-7-9)28-30(26,27)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h3-7H,8H2,1-2H3
InChIKeyQMFDDBVLGMTUFE-UHFFFAOYSA-N
MW502.37 g/mol
LogP5.57
Rot. Bonds8

About [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate

[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate (PubChem CID 139975045) has the molecular formula C14H13F11O3S2 and a molecular weight of 502.37 g/mol. Its IUPAC name is [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate.

Molecular Properties

Compound Name[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
PubChem CID139975045
Molecular FormulaC14H13F11O3S2
Molecular Weight502.37 g/mol
Exact Mass502.01
IUPAC Name[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
SMILESCS(C)(Cc1ccccc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F11O3S2/c1-29(2,8-9-6-4-3-5-7-9)28-30(26,27)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h3-7H,8H2,1-2H3
InChIKeyQMFDDBVLGMTUFE-UHFFFAOYSA-N
XLogP5.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-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

Frequently Asked Questions

What is the IUPAC name of [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate?
The IUPAC name of [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate (CID 139975045) is [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate.
What is the SMILES notation for [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate?
The canonical SMILES for [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate is CS(C)(Cc1ccccc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate?
The InChIKey is QMFDDBVLGMTUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F11O3S2/c1-29(2,8-9-6-4-3-5-7-9)28-30(26,27)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h3-7H,8H2,1-2H3.
What are the key properties of [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate?
[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate has a molecular weight of 502.37 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate is sourced from PubChem (CID 139975045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).