3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride

C8H4Cl2F2OS — CID 22160394

IUPAC3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride
SMILESO=C(F)c1cccc(SC(F)(Cl)Cl)c1
InChIInChI=1S/C8H4Cl2F2OS/c9-8(10,12)14-6-3-1-2-5(4-6)7(11)13/h1-4H
InChIKeyJFQFXWNLSIBKSD-UHFFFAOYSA-N
MW257.09 g/mol
LogP3.95
Rot. Bonds3

About 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride

3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride (PubChem CID 22160394) has the molecular formula C8H4Cl2F2OS and a molecular weight of 257.09 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride
PubChem CID22160394
Molecular FormulaC8H4Cl2F2OS
Molecular Weight257.09 g/mol
Exact Mass255.93
IUPAC Name3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride
SMILESO=C(F)c1cccc(SC(F)(Cl)Cl)c1
InChIInChI=1S/C8H4Cl2F2OS/c9-8(10,12)14-6-3-1-2-5(4-6)7(11)13/h1-4H
InChIKeyJFQFXWNLSIBKSD-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride?
The IUPAC name of 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride (CID 22160394) is 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride?
The canonical SMILES for 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride is O=C(F)c1cccc(SC(F)(Cl)Cl)c1.
What is the InChIKey of 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride?
The InChIKey is JFQFXWNLSIBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F2OS/c9-8(10,12)14-6-3-1-2-5(4-6)7(11)13/h1-4H.
What are the key properties of 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride?
3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride has a molecular weight of 257.09 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dichloro(fluoro)methyl]sulfanylbenzoyl fluoride is sourced from PubChem (CID 22160394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).