methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate

C9H7BrFNO4S — CID 166120728

IUPACmethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO4S/c1-16-8(13)4-17-9-6(11)2-5(10)3-7(9)12(14)15/h2-3H,4H2,1H3
InChIKeyHJGPNQBBHWWSLC-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate

methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate (PubChem CID 166120728) has the molecular formula C9H7BrFNO4S and a molecular weight of 324.13 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
PubChem CID166120728
Molecular FormulaC9H7BrFNO4S
Molecular Weight324.13 g/mol
Exact Mass322.93
IUPAC Namemethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO4S/c1-16-8(13)4-17-9-6(11)2-5(10)3-7(9)12(14)15/h2-3H,4H2,1H3
InChIKeyHJGPNQBBHWWSLC-UHFFFAOYSA-N
XLogP2.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332
(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate
CID 126673858
methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate
CID 101459635
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
methyl 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 63835391
methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
CID 2821096
bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate
CID 159368094
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate (CID 166120728) is methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate is COC(=O)CSc1c(F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate?
The InChIKey is HJGPNQBBHWWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4S/c1-16-8(13)4-17-9-6(11)2-5(10)3-7(9)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate?
methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate has a molecular weight of 324.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 166120728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).