1-dichlorophosphorylsulfanyl-2-fluorobenzene

C6H4Cl2FOPS — CID 21269228

IUPAC1-dichlorophosphorylsulfanyl-2-fluorobenzene
SMILESO=P(Cl)(Cl)Sc1ccccc1F
InChIInChI=1S/C6H4Cl2FOPS/c7-11(8,10)12-6-4-2-1-3-5(6)9/h1-4H
InChIKeyPEXGMJNHQAIRCT-UHFFFAOYSA-N
MW245.04 g/mol
LogP4.50
Rot. Bonds2

About 1-dichlorophosphorylsulfanyl-2-fluorobenzene

1-dichlorophosphorylsulfanyl-2-fluorobenzene (PubChem CID 21269228) has the molecular formula C6H4Cl2FOPS and a molecular weight of 245.04 g/mol. Its IUPAC name is 1-dichlorophosphorylsulfanyl-2-fluorobenzene.

Molecular Properties

Compound Name1-dichlorophosphorylsulfanyl-2-fluorobenzene
PubChem CID21269228
Molecular FormulaC6H4Cl2FOPS
Molecular Weight245.04 g/mol
Exact Mass243.91
IUPAC Name1-dichlorophosphorylsulfanyl-2-fluorobenzene
SMILESO=P(Cl)(Cl)Sc1ccccc1F
InChIInChI=1S/C6H4Cl2FOPS/c7-11(8,10)12-6-4-2-1-3-5(6)9/h1-4H
InChIKeyPEXGMJNHQAIRCT-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dichlorophosphorylsulfanyl-2-fluorobenzene?
The IUPAC name of 1-dichlorophosphorylsulfanyl-2-fluorobenzene (CID 21269228) is 1-dichlorophosphorylsulfanyl-2-fluorobenzene.
What is the SMILES notation for 1-dichlorophosphorylsulfanyl-2-fluorobenzene?
The canonical SMILES for 1-dichlorophosphorylsulfanyl-2-fluorobenzene is O=P(Cl)(Cl)Sc1ccccc1F.
What is the InChIKey of 1-dichlorophosphorylsulfanyl-2-fluorobenzene?
The InChIKey is PEXGMJNHQAIRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2FOPS/c7-11(8,10)12-6-4-2-1-3-5(6)9/h1-4H.
What are the key properties of 1-dichlorophosphorylsulfanyl-2-fluorobenzene?
1-dichlorophosphorylsulfanyl-2-fluorobenzene has a molecular weight of 245.04 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dichlorophosphorylsulfanyl-2-fluorobenzene is sourced from PubChem (CID 21269228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).