ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate

C10H11FN2O5S — CID 87598940

IUPACethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate
SMILESCCOC(=O)S(C)(N=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11FN2O5S/c1-3-18-10(14)19(2,12-15)9-5-4-7(13(16)17)6-8(9)11/h4-6H,3H2,1-2H3
InChIKeyUOYQBFFZPWMVQL-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.37
Rot. Bonds4

About ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate

ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate (PubChem CID 87598940) has the molecular formula C10H11FN2O5S and a molecular weight of 290.27 g/mol. Its IUPAC name is ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate.

Molecular Properties

Compound Nameethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate
PubChem CID87598940
Molecular FormulaC10H11FN2O5S
Molecular Weight290.27 g/mol
Exact Mass290.04
IUPAC Nameethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate
SMILESCCOC(=O)S(C)(N=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11FN2O5S/c1-3-18-10(14)19(2,12-15)9-5-4-7(13(16)17)6-8(9)11/h4-6H,3H2,1-2H3
InChIKeyUOYQBFFZPWMVQL-UHFFFAOYSA-N
XLogP3.37
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.37
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
CID 126615200
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
CID 59673988
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea
CID 91508875
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
CID 177445686
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620

Frequently Asked Questions

What is the IUPAC name of ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate?
The IUPAC name of ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate (CID 87598940) is ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate.
What is the SMILES notation for ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate?
The canonical SMILES for ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate is CCOC(=O)S(C)(N=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate?
The InChIKey is UOYQBFFZPWMVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5S/c1-3-18-10(14)19(2,12-15)9-5-4-7(13(16)17)6-8(9)11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate?
ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate has a molecular weight of 290.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate is sourced from PubChem (CID 87598940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).