1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene

C11H16ClO4PS2 — CID 572999

IUPAC1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene
SMILESCCOP(=O)(OCC)SCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO4PS2/c1-3-15-17(13,16-4-2)18-9-19(14)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyXQKGIZXBDUMZBY-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.32
Rot. Bonds8

About 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene

1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene (PubChem CID 572999) has the molecular formula C11H16ClO4PS2 and a molecular weight of 342.81 g/mol. Its IUPAC name is 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene
PubChem CID572999
Molecular FormulaC11H16ClO4PS2
Molecular Weight342.81 g/mol
Exact Mass341.99
IUPAC Name1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene
SMILESCCOP(=O)(OCC)SCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO4PS2/c1-3-15-17(13,16-4-2)18-9-19(14)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyXQKGIZXBDUMZBY-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene?
The IUPAC name of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene (CID 572999) is 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene.
What is the SMILES notation for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene?
The canonical SMILES for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene is CCOP(=O)(OCC)SCS(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene?
The InChIKey is XQKGIZXBDUMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO4PS2/c1-3-15-17(13,16-4-2)18-9-19(14)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene?
1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene has a molecular weight of 342.81 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfinyl)benzene is sourced from PubChem (CID 572999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).