methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate

C11H12FNO5S — CID 104700184

IUPACmethyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate
SMILESCOCCSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5S/c1-17-3-4-19-10-5-7(11(14)18-2)8(12)6-9(10)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyYDNSJGHYNQWTDU-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate

methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate (PubChem CID 104700184) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate
PubChem CID104700184
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Namemethyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate
SMILESCOCCSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5S/c1-17-3-4-19-10-5-7(11(14)18-2)8(12)6-9(10)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyYDNSJGHYNQWTDU-UHFFFAOYSA-N
XLogP2.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethylsulfanyl)-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate (CID 104700184) is methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate is COCCSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate?
The InChIKey is YDNSJGHYNQWTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-17-3-4-19-10-5-7(11(14)18-2)8(12)6-9(10)13(15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate?
methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate has a molecular weight of 289.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-methoxyethylsulfanyl)-4-nitrobenzoate is sourced from PubChem (CID 104700184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).