S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate

C10H4ClF5O2S — CID 91740848

IUPACS-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate
SMILESO=C(Cl)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H4ClF5O2S/c11-7(17)5-2-1-3-6(4-5)19-8(18)9(12,13)10(14,15)16/h1-4H
InChIKeyKAUIESJINPEJGR-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.88
Rot. Bonds3

About S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate

S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate (PubChem CID 91740848) has the molecular formula C10H4ClF5O2S and a molecular weight of 318.65 g/mol. Its IUPAC name is S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate.

Molecular Properties

Compound NameS-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate
PubChem CID91740848
Molecular FormulaC10H4ClF5O2S
Molecular Weight318.65 g/mol
Exact Mass317.95
IUPAC NameS-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate
SMILESO=C(Cl)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H4ClF5O2S/c11-7(17)5-2-1-3-6(4-5)19-8(18)9(12,13)10(14,15)16/h1-4H
InChIKeyKAUIESJINPEJGR-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 53.88
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) 2,2,3,3,3-pentafluoropropanethioate?
The IUPAC name of S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate (CID 91740848) is S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate.
What is the SMILES notation for S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate?
The canonical SMILES for S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate is O=C(Cl)c1cccc(SC(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate?
The InChIKey is KAUIESJINPEJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF5O2S/c11-7(17)5-2-1-3-6(4-5)19-8(18)9(12,13)10(14,15)16/h1-4H.
What are the key properties of S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate?
S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate has a molecular weight of 318.65 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-carbonochloridoylphenyl) 2,2,3,3,3-pentafluoropropanethioate is sourced from PubChem (CID 91740848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).