methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate

C15H12FNO4S — CID 10969282

IUPACmethyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1c(F)ccc([N+](=O)[O-])c1Sc1ccccc1
InChIInChI=1S/C15H12FNO4S/c1-21-14(18)9-11-12(16)7-8-13(17(19)20)15(11)22-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyPGUQYTIVGUCOLV-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate

methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate (PubChem CID 10969282) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate
PubChem CID10969282
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Namemethyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1c(F)ccc([N+](=O)[O-])c1Sc1ccccc1
InChIInChI=1S/C15H12FNO4S/c1-21-14(18)9-11-12(16)7-8-13(17(19)20)15(11)22-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyPGUQYTIVGUCOLV-UHFFFAOYSA-N
XLogP3.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.60
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-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate (CID 10969282) is methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate is COC(=O)Cc1c(F)ccc([N+](=O)[O-])c1Sc1ccccc1.
What is the InChIKey of methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate?
The InChIKey is PGUQYTIVGUCOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c1-21-14(18)9-11-12(16)7-8-13(17(19)20)15(11)22-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate?
methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate has a molecular weight of 321.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate is sourced from PubChem (CID 10969282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).