[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H19F9O3S2 — CID 139974852

IUPAC[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)c1ccc(CS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H19F9O3S2/c1-10(2)12-7-5-11(6-8-12)9-29(3,4)28-30(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-8,10H,9H2,1-4H3
InChIKeyCDEBGKOUUQXHGK-UHFFFAOYSA-N
MW494.44 g/mol
LogP6.06
Rot. Bonds8

About [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139974852) has the molecular formula C16H19F9O3S2 and a molecular weight of 494.44 g/mol. Its IUPAC name is [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139974852
Molecular FormulaC16H19F9O3S2
Molecular Weight494.44 g/mol
Exact Mass494.06
IUPAC Name[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)c1ccc(CS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H19F9O3S2/c1-10(2)12-7-5-11(6-8-12)9-29(3,4)28-30(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-8,10H,9H2,1-4H3
InChIKeyCDEBGKOUUQXHGK-UHFFFAOYSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-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 [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139974852) is [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)c1ccc(CS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CDEBGKOUUQXHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F9O3S2/c1-10(2)12-7-5-11(6-8-12)9-29(3,4)28-30(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-8,10H,9H2,1-4H3.
What are the key properties of [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 494.44 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139974852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).