[(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene

C19H20ClF2O3PS — CID 139189673

IUPAC[(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)S/C(=C(/Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20ClF2O3PS/c1-3-24-26(23,25-4-2)19(21,22)27-18(16-13-9-6-10-14-16)17(20)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3/b18-17+
InChIKeyPFNLWZDCZOAOQH-ISLYRVAYSA-N
MW432.86 g/mol
LogP7.30
Rot. Bonds9

About [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene

[(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene (PubChem CID 139189673) has the molecular formula C19H20ClF2O3PS and a molecular weight of 432.86 g/mol. Its IUPAC name is [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene
PubChem CID139189673
Molecular FormulaC19H20ClF2O3PS
Molecular Weight432.86 g/mol
Exact Mass432.05
IUPAC Name[(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)S/C(=C(/Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20ClF2O3PS/c1-3-24-26(23,25-4-2)19(21,22)27-18(16-13-9-6-10-14-16)17(20)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3/b18-17+
InChIKeyPFNLWZDCZOAOQH-ISLYRVAYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.86
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene
CID 44519440
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]benzene
CID 176422678
1-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]-4-methylbenzene
CID 176422679
1-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]-4-phenylbenzene
CID 176422680
1-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]-4-fluorobenzene
CID 176422685
1-chloro-4-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]benzene
CID 176422686
1-bromo-4-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]benzene
CID 176422687
1-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]-4-(trifluoromethyl)benzene
CID 176422688
4-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]benzonitrile
CID 176422690
1-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]naphthalene
CID 176422692
1-[(E)-1-chloro-2-[diethoxyphosphoryl(difluoro)methyl]sulfanylpent-1-enyl]-3-methylbenzene
CID 176422693

Frequently Asked Questions

What is the IUPAC name of [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene?
The IUPAC name of [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene (CID 139189673) is [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene.
What is the SMILES notation for [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene?
The canonical SMILES for [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene is CCOP(=O)(OCC)C(F)(F)S/C(=C(/Cl)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene?
The InChIKey is PFNLWZDCZOAOQH-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H20ClF2O3PS/c1-3-24-26(23,25-4-2)19(21,22)27-18(16-13-9-6-10-14-16)17(20)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3/b18-17+.
What are the key properties of [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene?
[(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene has a molecular weight of 432.86 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene is sourced from PubChem (CID 139189673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).