methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate

C9H7ClFNO4S — CID 15644610

IUPACmethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO4S/c1-16-9(13)4-17-8-3-6(11)5(10)2-7(8)12(14)15/h2-3H,4H2,1H3
InChIKeyIEUHUVHBEQYXCY-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.65
Rot. Bonds4

About methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate

methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate (PubChem CID 15644610) has the molecular formula C9H7ClFNO4S and a molecular weight of 279.68 g/mol. Its IUPAC name is methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
PubChem CID15644610
Molecular FormulaC9H7ClFNO4S
Molecular Weight279.68 g/mol
Exact Mass278.98
IUPAC Namemethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO4S/c1-16-9(13)4-17-8-3-6(11)5(10)2-7(8)12(14)15/h2-3H,4H2,1H3
InChIKeyIEUHUVHBEQYXCY-UHFFFAOYSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.65
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'}

Analyze methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055
methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
CID 166120728
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
CID 169354938
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
CID 66115797
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate (CID 15644610) is methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate is COC(=O)CSc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate?
The InChIKey is IEUHUVHBEQYXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO4S/c1-16-9(13)4-17-8-3-6(11)5(10)2-7(8)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate?
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate has a molecular weight of 279.68 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 15644610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).