methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate

C12H12FNO6S — CID 104700192

IUPACmethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate
SMILESCCOC(=O)CSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FNO6S/c1-3-20-11(15)6-21-10-4-7(12(16)19-2)8(13)5-9(10)14(17)18/h4-5H,3,6H2,1-2H3
InChIKeyLRTKMLNKWHBLHA-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.18
Rot. Bonds6

About methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate

methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate (PubChem CID 104700192) has the molecular formula C12H12FNO6S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate
PubChem CID104700192
Molecular FormulaC12H12FNO6S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Namemethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate
SMILESCCOC(=O)CSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FNO6S/c1-3-20-11(15)6-21-10-4-7(12(16)19-2)8(13)5-9(10)14(17)18/h4-5H,3,6H2,1-2H3
InChIKeyLRTKMLNKWHBLHA-UHFFFAOYSA-N
XLogP2.18
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate (CID 104700192) is methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate is CCOC(=O)CSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate?
The InChIKey is LRTKMLNKWHBLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6S/c1-3-20-11(15)6-21-10-4-7(12(16)19-2)8(13)5-9(10)14(17)18/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate?
methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate has a molecular weight of 317.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104700192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).