1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene

C12H19O4PS — CID 71412171

IUPAC1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
SMILESCCOP(=O)(CS(=O)c1cccc(C)c1)OCC
InChIInChI=1S/C12H19O4PS/c1-4-15-17(13,16-5-2)10-18(14)12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyJBPLDFWXQYYKLQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.33
Rot. Bonds7

About 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene

1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene (PubChem CID 71412171) has the molecular formula C12H19O4PS and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
PubChem CID71412171
Molecular FormulaC12H19O4PS
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Name1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
SMILESCCOP(=O)(CS(=O)c1cccc(C)c1)OCC
InChIInChI=1S/C12H19O4PS/c1-4-15-17(13,16-5-2)10-18(14)12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyJBPLDFWXQYYKLQ-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene?
The IUPAC name of 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene (CID 71412171) is 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene is CCOP(=O)(CS(=O)c1cccc(C)c1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene?
The InChIKey is JBPLDFWXQYYKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4PS/c1-4-15-17(13,16-5-2)10-18(14)12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene?
1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene has a molecular weight of 290.32 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene is sourced from PubChem (CID 71412171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).