methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate

C15H12FNO4S — CID 3490943

IUPACmethyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO4S/c1-21-15(18)10-6-7-14(13(8-10)17(19)20)22-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyMPRLYYSABARXQF-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.81
Rot. Bonds5

About methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate

methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate (PubChem CID 3490943) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate
PubChem CID3490943
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Namemethyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO4S/c1-21-15(18)10-6-7-14(13(8-10)17(19)20)22-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyMPRLYYSABARXQF-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate (CID 3490943) is methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate is COC(=O)c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate?
The InChIKey is MPRLYYSABARXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c1-21-15(18)10-6-7-14(13(8-10)17(19)20)22-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate?
methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate has a molecular weight of 321.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorophenyl)methylsulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 3490943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).