(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone

C12H14ClFNO6P — CID 102443395

IUPAC(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
SMILESCCOP(=O)(OCC)[C@](F)(Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14ClFNO6P/c1-3-20-22(19,21-4-2)12(13,14)11(16)9-5-7-10(8-6-9)15(17)18/h5-8H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyZSNADPNHRHYEFJ-LBPRGKRZSA-N
MW353.67 g/mol
LogP3.91
Rot. Bonds8

About (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone

(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone (PubChem CID 102443395) has the molecular formula C12H14ClFNO6P and a molecular weight of 353.67 g/mol. Its IUPAC name is (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
PubChem CID102443395
Molecular FormulaC12H14ClFNO6P
Molecular Weight353.67 g/mol
Exact Mass353.02
IUPAC Name(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
SMILESCCOP(=O)(OCC)[C@](F)(Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14ClFNO6P/c1-3-20-22(19,21-4-2)12(13,14)11(16)9-5-7-10(8-6-9)15(17)18/h5-8H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyZSNADPNHRHYEFJ-LBPRGKRZSA-N
XLogP3.91
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549766
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
CID 10807370
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
CID 161105439
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
CID 102549925
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone?
The IUPAC name of (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone (CID 102443395) is (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone?
The canonical SMILES for (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone is CCOP(=O)(OCC)[C@](F)(Cl)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone?
The InChIKey is ZSNADPNHRHYEFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14ClFNO6P/c1-3-20-22(19,21-4-2)12(13,14)11(16)9-5-7-10(8-6-9)15(17)18/h5-8H,3-4H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone?
(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone has a molecular weight of 353.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 102443395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).