1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene

C12H6Cl5O2PS — CID 87933680

IUPAC1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene
SMILESO=P(Cl)(Oc1c(Cl)cccc1Cl)Sc1c(Cl)cccc1Cl
InChIInChI=1S/C12H6Cl5O2PS/c13-7-3-1-4-8(14)11(7)19-20(17,18)21-12-9(15)5-2-6-10(12)16/h1-6H
InChIKeyNRXBIHSUIKKLJW-UHFFFAOYSA-N
MW422.48 g/mol
LogP7.82
Rot. Bonds4

About 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene

1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene (PubChem CID 87933680) has the molecular formula C12H6Cl5O2PS and a molecular weight of 422.48 g/mol. Its IUPAC name is 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene
PubChem CID87933680
Molecular FormulaC12H6Cl5O2PS
Molecular Weight422.48 g/mol
Exact Mass419.83
IUPAC Name1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene
SMILESO=P(Cl)(Oc1c(Cl)cccc1Cl)Sc1c(Cl)cccc1Cl
InChIInChI=1S/C12H6Cl5O2PS/c13-7-3-1-4-8(14)11(7)19-20(17,18)21-12-9(15)5-2-6-10(12)16/h1-6H
InChIKeyNRXBIHSUIKKLJW-UHFFFAOYSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene?
The IUPAC name of 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene (CID 87933680) is 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene.
What is the SMILES notation for 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene?
The canonical SMILES for 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene is O=P(Cl)(Oc1c(Cl)cccc1Cl)Sc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene?
The InChIKey is NRXBIHSUIKKLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl5O2PS/c13-7-3-1-4-8(14)11(7)19-20(17,18)21-12-9(15)5-2-6-10(12)16/h1-6H.
What are the key properties of 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene?
1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene has a molecular weight of 422.48 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene is sourced from PubChem (CID 87933680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).