[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite

C15H8Cl2F2O2S — CID 15782871

IUPAC[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite
SMILESO=C(c1ccc(F)cc1)C(Cl)(SCl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H8Cl2F2O2S/c16-15(22-17,13(20)9-1-5-11(18)6-2-9)14(21)10-3-7-12(19)8-4-10/h1-8H
InChIKeyJQZHIAGWUSWNIW-UHFFFAOYSA-N
MW361.20 g/mol
LogP4.85
Rot. Bonds5

About [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite

[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite (PubChem CID 15782871) has the molecular formula C15H8Cl2F2O2S and a molecular weight of 361.20 g/mol. Its IUPAC name is [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite.

Molecular Properties

Compound Name[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite
PubChem CID15782871
Molecular FormulaC15H8Cl2F2O2S
Molecular Weight361.20 g/mol
Exact Mass359.96
IUPAC Name[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite
SMILESO=C(c1ccc(F)cc1)C(Cl)(SCl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H8Cl2F2O2S/c16-15(22-17,13(20)9-1-5-11(18)6-2-9)14(21)10-3-7-12(19)8-4-10/h1-8H
InChIKeyJQZHIAGWUSWNIW-UHFFFAOYSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite?
The IUPAC name of [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite (CID 15782871) is [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite.
What is the SMILES notation for [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite?
The canonical SMILES for [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite is O=C(c1ccc(F)cc1)C(Cl)(SCl)C(=O)c1ccc(F)cc1.
What is the InChIKey of [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite?
The InChIKey is JQZHIAGWUSWNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F2O2S/c16-15(22-17,13(20)9-1-5-11(18)6-2-9)14(21)10-3-7-12(19)8-4-10/h1-8H.
What are the key properties of [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite?
[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite has a molecular weight of 361.20 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite is sourced from PubChem (CID 15782871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).