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

C13H15F7O4S2 — CID 139975146

IUPAC[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCOc1ccc(CS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F7O4S2/c1-23-10-6-4-9(5-7-10)8-25(2,3)24-26(21,22)13(19,20)11(14,15)12(16,17)18/h4-7H,8H2,1-3H3
InChIKeyKUSXGIIAUUTNQN-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.31
Rot. Bonds7

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

[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 139975146) has the molecular formula C13H15F7O4S2 and a molecular weight of 432.38 g/mol. Its IUPAC name is [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Name[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID139975146
Molecular FormulaC13H15F7O4S2
Molecular Weight432.38 g/mol
Exact Mass432.03
IUPAC Name[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCOc1ccc(CS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F7O4S2/c1-23-10-6-4-9(5-7-10)8-25(2,3)24-26(21,22)13(19,20)11(14,15)12(16,17)18/h4-7H,8H2,1-3H3
InChIKeyKUSXGIIAUUTNQN-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 139975146) is [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is COc1ccc(CS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is KUSXGIIAUUTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F7O4S2/c1-23-10-6-4-9(5-7-10)8-25(2,3)24-26(21,22)13(19,20)11(14,15)12(16,17)18/h4-7H,8H2,1-3H3.
What are the key properties of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 432.38 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 139975146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).