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

C11H10FNO6S — CID 104700190

IUPACmethyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
SMILESCOC(=O)CSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FNO6S/c1-18-10(14)5-20-9-3-6(11(15)19-2)7(12)4-8(9)13(16)17/h3-4H,5H2,1-2H3
InChIKeyWWNXJRHPLBYDEN-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.79
Rot. Bonds5

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

methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate (PubChem CID 104700190) has the molecular formula C11H10FNO6S and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
PubChem CID104700190
Molecular FormulaC11H10FNO6S
Molecular Weight303.27 g/mol
Exact Mass303.02
IUPAC Namemethyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
SMILESCOC(=O)CSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FNO6S/c1-18-10(14)5-20-9-3-6(11(15)19-2)7(12)4-8(9)13(16)17/h3-4H,5H2,1-2H3
InChIKeyWWNXJRHPLBYDEN-UHFFFAOYSA-N
XLogP1.79
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.79
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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Related Compounds

methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
CID 104700222
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
CID 104699968
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
CID 104700224
methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
CID 166120728

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate (CID 104700190) is methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate is COC(=O)CSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate?
The InChIKey is WWNXJRHPLBYDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO6S/c1-18-10(14)5-20-9-3-6(11(15)19-2)7(12)4-8(9)13(16)17/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate?
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate has a molecular weight of 303.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate is sourced from PubChem (CID 104700190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).