[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

C17H14FNO5S — CID 7132202

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO5S/c1-11(17(21)12-2-4-13(18)5-3-12)24-16(20)10-25-15-8-6-14(7-9-15)19(22)23/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyYAQUTYDGPSEMFU-LLVKDONJSA-N
MW363.37 g/mol
LogP3.64
Rot. Bonds7

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132202) has the molecular formula C17H14FNO5S and a molecular weight of 363.37 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132202
Molecular FormulaC17H14FNO5S
Molecular Weight363.37 g/mol
Exact Mass363.06
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO5S/c1-11(17(21)12-2-4-13(18)5-3-12)24-16(20)10-25-15-8-6-14(7-9-15)19(22)23/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyYAQUTYDGPSEMFU-LLVKDONJSA-N
XLogP3.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 25162255
5-(4-Fluorophenyl)-4-(4-nitrophenylsulfanyl)tetrahydrofuran-2-one
CID 129757713
2-Oxo-2-phenylethyl 3-((4-nitrobenzyl)thio)propanoate
CID 2129549
5,5-Dimethyl-2-[(4-nitrophenyl)sulfanyl]-3-oxocyclohex-1-en-1-yl 4-fluorobenzoate
CID 1241286
[(2S)-2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
CID 58460961
[2-Ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
CID 58460982
methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate
CID 71003198
Methyl 5-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
CID 126697260
Methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
CID 126697319
2-(4-Methylphenyl)-2-oxoethyl 2-[(4-nitrophenyl)sulfanyl]benzoate
CID 1336452
Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258
Ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate
CID 134918405

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132202) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is C[C@@H](OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is YAQUTYDGPSEMFU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14FNO5S/c1-11(17(21)12-2-4-13(18)5-3-12)24-16(20)10-25-15-8-6-14(7-9-15)19(22)23/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 363.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).