2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate

C12H7F7O3S — CID 91721061

IUPAC2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F7O3S/c1-23-7-5-3-2-4-6(7)8(20)22-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyIMGNOGMIQTVSJA-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.92
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate

2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate (PubChem CID 91721061) has the molecular formula C12H7F7O3S and a molecular weight of 364.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate
PubChem CID91721061
Molecular FormulaC12H7F7O3S
Molecular Weight364.24 g/mol
Exact Mass364.00
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F7O3S/c1-23-7-5-3-2-4-6(7)8(20)22-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyIMGNOGMIQTVSJA-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate (CID 91721061) is 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate?
The InChIKey is IMGNOGMIQTVSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7O3S/c1-23-7-5-3-2-4-6(7)8(20)22-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate?
2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate has a molecular weight of 364.24 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 91721061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).