methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate

C9H8FNO4S — CID 104700200

IUPACmethyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(SC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H8FNO4S/c1-15-9(12)5-3-8(16-2)7(11(13)14)4-6(5)10/h3-4H,1-2H3
InChIKeyLIPLHLCBJKGRMG-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate

methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate (PubChem CID 104700200) has the molecular formula C9H8FNO4S and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate
PubChem CID104700200
Molecular FormulaC9H8FNO4S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Namemethyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(SC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H8FNO4S/c1-15-9(12)5-3-8(16-2)7(11(13)14)4-6(5)10/h3-4H,1-2H3
InChIKeyLIPLHLCBJKGRMG-UHFFFAOYSA-N
XLogP2.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate (CID 104700200) is methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate is COC(=O)c1cc(SC)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate?
The InChIKey is LIPLHLCBJKGRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4S/c1-15-9(12)5-3-8(16-2)7(11(13)14)4-6(5)10/h3-4H,1-2H3.
What are the key properties of methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate?
methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate has a molecular weight of 245.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-methylsulfanyl-4-nitrobenzoate is sourced from PubChem (CID 104700200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).