S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate

C11H4ClF7O2S — CID 91715696

IUPACS-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESO=C(Cl)c1cccc(SC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H4ClF7O2S/c12-7(20)5-2-1-3-6(4-5)22-8(21)9(13,14)10(15,16)11(17,18)19/h1-4H
InChIKeyBPOKCLDWSBNTME-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.52
Rot. Bonds4

About S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate

S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate (PubChem CID 91715696) has the molecular formula C11H4ClF7O2S and a molecular weight of 368.66 g/mol. Its IUPAC name is S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate.

Molecular Properties

Compound NameS-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
PubChem CID91715696
Molecular FormulaC11H4ClF7O2S
Molecular Weight368.66 g/mol
Exact Mass367.95
IUPAC NameS-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESO=C(Cl)c1cccc(SC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H4ClF7O2S/c12-7(20)5-2-1-3-6(4-5)22-8(21)9(13,14)10(15,16)11(17,18)19/h1-4H
InChIKeyBPOKCLDWSBNTME-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The IUPAC name of S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate (CID 91715696) is S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate.
What is the SMILES notation for S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The canonical SMILES for S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate is O=C(Cl)c1cccc(SC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The InChIKey is BPOKCLDWSBNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF7O2S/c12-7(20)5-2-1-3-6(4-5)22-8(21)9(13,14)10(15,16)11(17,18)19/h1-4H.
What are the key properties of S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate has a molecular weight of 368.66 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-carbonochloridoylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate is sourced from PubChem (CID 91715696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).