(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C11H7F7O2S — CID 91716679

IUPAC(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCSc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7O2S/c1-21-7-4-2-6(3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKeyAFYUWVLSDHLJDG-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.15
Rot. Bonds4

About (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91716679) has the molecular formula C11H7F7O2S and a molecular weight of 336.23 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91716679
Molecular FormulaC11H7F7O2S
Molecular Weight336.23 g/mol
Exact Mass336.01
IUPAC Name(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCSc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7O2S/c1-21-7-4-2-6(3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKeyAFYUWVLSDHLJDG-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91724395
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91695236
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
(4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate
CID 20657914
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate
CID 91721060
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71672411

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91716679) is (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CSc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is AFYUWVLSDHLJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7O2S/c1-21-7-4-2-6(3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3.
What are the key properties of (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 336.23 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91716679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).