[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate

C18H14Cl3FN2O6S — CID 129299926

IUPAC[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate
SMILES[H]/N=C/[C@@H](F)C[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl3FN2O6S/c19-14-6-16(21)17(7-15(14)20)31(28)30-13(5-11(22)8-23)9-29-18(25)10-1-3-12(4-2-10)24(26)27/h1-4,6-8,11,13,23H,5,9H2/b23-8+/t11-,13-,31?/m0/s1
InChIKeyOWKXSBVCCIJPAQ-NRGQBHAWSA-N
MW511.74 g/mol
LogP5.20
Rot. Bonds10

About [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate

[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate (PubChem CID 129299926) has the molecular formula C18H14Cl3FN2O6S and a molecular weight of 511.74 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate
PubChem CID129299926
Molecular FormulaC18H14Cl3FN2O6S
Molecular Weight511.74 g/mol
Exact Mass509.96
IUPAC Name[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate
SMILES[H]/N=C/[C@@H](F)C[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl3FN2O6S/c19-14-6-16(21)17(7-15(14)20)31(28)30-13(5-11(22)8-23)9-29-18(25)10-1-3-12(4-2-10)24(26)27/h1-4,6-8,11,13,23H,5,9H2/b23-8+/t11-,13-,31?/m0/s1
InChIKeyOWKXSBVCCIJPAQ-NRGQBHAWSA-N
XLogP5.20
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate
CID 129299960
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate
CID 129299939
[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate
CID 161109553
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
[(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate
CID 140945607
2-cyanoethyl 4-nitrobenzoate
CID 71397538
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
CID 90475561
2-ethylhexyl 4-nitrobenzoate
CID 591313
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate?
The IUPAC name of [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate (CID 129299926) is [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate?
The canonical SMILES for [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate is [H]/N=C/[C@@H](F)C[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate?
The InChIKey is OWKXSBVCCIJPAQ-NRGQBHAWSA-N. The full InChI is InChI=1S/C18H14Cl3FN2O6S/c19-14-6-16(21)17(7-15(14)20)31(28)30-13(5-11(22)8-23)9-29-18(25)10-1-3-12(4-2-10)24(26)27/h1-4,6-8,11,13,23H,5,9H2/b23-8+/t11-,13-,31?/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate?
[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate has a molecular weight of 511.74 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate is sourced from PubChem (CID 129299926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).