[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene

C13H18ClO3PS — CID 13310544

IUPAC[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)/C(Sc1ccccc1)=C(/C)Cl
InChIInChI=1S/C13H18ClO3PS/c1-4-16-18(15,17-5-2)13(11(3)14)19-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b13-11+
InChIKeyWMPIJJJJCWJYPE-ACCUITESSA-N
MW320.78 g/mol
LogP5.47
Rot. Bonds7

About [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene

[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene (PubChem CID 13310544) has the molecular formula C13H18ClO3PS and a molecular weight of 320.78 g/mol. Its IUPAC name is [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene
PubChem CID13310544
Molecular FormulaC13H18ClO3PS
Molecular Weight320.78 g/mol
Exact Mass320.04
IUPAC Name[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)/C(Sc1ccccc1)=C(/C)Cl
InChIInChI=1S/C13H18ClO3PS/c1-4-16-18(15,17-5-2)13(11(3)14)19-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b13-11+
InChIKeyWMPIJJJJCWJYPE-ACCUITESSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.78
LogP ≤ 55.47
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 [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene (CID 13310544) is [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene is CCOP(=O)(OCC)/C(Sc1ccccc1)=C(/C)Cl.
What is the InChIKey of [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene?
The InChIKey is WMPIJJJJCWJYPE-ACCUITESSA-N. The full InChI is InChI=1S/C13H18ClO3PS/c1-4-16-18(15,17-5-2)13(11(3)14)19-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b13-11+.
What are the key properties of [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene?
[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene has a molecular weight of 320.78 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 13310544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).