(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one

C19H22ClO4PS — CID 134845607

IUPAC(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)S[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClO4PS/c1-3-23-25(22,24-4-2)26-19(16-10-12-17(20)13-11-16)14-18(21)15-8-6-5-7-9-15/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyVWNMVDNBSGCBCC-IBGZPJMESA-N
MW412.88 g/mol
LogP6.57
Rot. Bonds10

About (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one

(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one (PubChem CID 134845607) has the molecular formula C19H22ClO4PS and a molecular weight of 412.88 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
PubChem CID134845607
Molecular FormulaC19H22ClO4PS
Molecular Weight412.88 g/mol
Exact Mass412.07
IUPAC Name(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)S[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClO4PS/c1-3-23-25(22,24-4-2)26-19(16-10-12-17(20)13-11-16)14-18(21)15-8-6-5-7-9-15/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyVWNMVDNBSGCBCC-IBGZPJMESA-N
XLogP6.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
CID 134845738
(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
CID 10545806
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one (CID 134845607) is (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one is CCOP(=O)(OCC)S[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
The InChIKey is VWNMVDNBSGCBCC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClO4PS/c1-3-23-25(22,24-4-2)26-19(16-10-12-17(20)13-11-16)14-18(21)15-8-6-5-7-9-15/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one has a molecular weight of 412.88 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 134845607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).