1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene

C7H5Cl4OPS — CID 57224993

IUPAC1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene
SMILESCc1cc(Cl)cc(Cl)c1SP(=O)(Cl)Cl
InChIInChI=1S/C7H5Cl4OPS/c1-4-2-5(8)3-6(9)7(4)14-13(10,11)12/h2-3H,1H3
InChIKeyZXUCPATYDJQCQX-UHFFFAOYSA-N
MW309.97 g/mol
LogP5.98
Rot. Bonds2

About 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene

1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene (PubChem CID 57224993) has the molecular formula C7H5Cl4OPS and a molecular weight of 309.97 g/mol. Its IUPAC name is 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene.

Molecular Properties

Compound Name1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene
PubChem CID57224993
Molecular FormulaC7H5Cl4OPS
Molecular Weight309.97 g/mol
Exact Mass307.86
IUPAC Name1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene
SMILESCc1cc(Cl)cc(Cl)c1SP(=O)(Cl)Cl
InChIInChI=1S/C7H5Cl4OPS/c1-4-2-5(8)3-6(9)7(4)14-13(10,11)12/h2-3H,1H3
InChIKeyZXUCPATYDJQCQX-UHFFFAOYSA-N
XLogP5.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.97
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene?
The IUPAC name of 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene (CID 57224993) is 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene.
What is the SMILES notation for 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene?
The canonical SMILES for 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene is Cc1cc(Cl)cc(Cl)c1SP(=O)(Cl)Cl.
What is the InChIKey of 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene?
The InChIKey is ZXUCPATYDJQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl4OPS/c1-4-2-5(8)3-6(9)7(4)14-13(10,11)12/h2-3H,1H3.
What are the key properties of 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene?
1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene has a molecular weight of 309.97 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-dichlorophosphorylsulfanyl-3-methylbenzene is sourced from PubChem (CID 57224993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).