[(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane

C18H20ClO5PS2 — CID 134087274

IUPAC[(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)O/C(=C/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H20ClO5PS2/c1-3-22-25(26,23-4-2)24-18(15-8-6-5-7-9-15)14-27(20,21)17-12-10-16(19)11-13-17/h5-14H,3-4H2,1-2H3/b18-14+
InChIKeyKEYBOKDWHVTZGA-NBVRZTHBSA-N
MW446.91 g/mol
LogP5.43
Rot. Bonds9

About [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane

[(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 134087274) has the molecular formula C18H20ClO5PS2 and a molecular weight of 446.91 g/mol. Its IUPAC name is [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID134087274
Molecular FormulaC18H20ClO5PS2
Molecular Weight446.91 g/mol
Exact Mass446.02
IUPAC Name[(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)O/C(=C/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H20ClO5PS2/c1-3-22-25(26,23-4-2)24-18(15-8-6-5-7-9-15)14-27(20,21)17-12-10-16(19)11-13-17/h5-14H,3-4H2,1-2H3/b18-14+
InChIKeyKEYBOKDWHVTZGA-NBVRZTHBSA-N
XLogP5.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-phenylprop-1-enyl phosphate
CID 71355749
3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
CID 2825843
[(Z)-2-(benzenesulfonyl)-1-prop-2-ynoxyethenyl]benzene
CID 101096056
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 146277903
1-[(E)-2-chloro-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylbenzene
CID 141461209
(Z)-2-(3,5-dichlorophenyl)sulfonyl-1-phenylethenolate
CID 134119880
[2-(benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
1-chloro-4-(1-diethoxyphosphorylethenyl)benzene
CID 102104724
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-hydroxy-1,2-diphenylethanone
CID 88633467
1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene
CID 572846

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane (CID 134087274) is [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)O/C(=C/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is KEYBOKDWHVTZGA-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H20ClO5PS2/c1-3-22-25(26,23-4-2)24-18(15-8-6-5-7-9-15)14-27(20,21)17-12-10-16(19)11-13-17/h5-14H,3-4H2,1-2H3/b18-14+.
What are the key properties of [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane?
[(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 446.91 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-chlorophenyl)sulfonyl-1-phenylethenoxy]-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134087274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).