4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene

C14H12FNO3S — CID 18333614

IUPAC4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene
SMILESCOc1ccc(CSc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FNO3S/c1-19-12-5-2-10(3-6-12)9-20-14-8-11(15)4-7-13(14)16(17)18/h2-8H,9H2,1H3
InChIKeyOQNOGQSKWSRTIV-UHFFFAOYSA-N
MW293.32 g/mol
LogP4.03
Rot. Bonds5

About 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene

4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene (PubChem CID 18333614) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene
PubChem CID18333614
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene
SMILESCOc1ccc(CSc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FNO3S/c1-19-12-5-2-10(3-6-12)9-20-14-8-11(15)4-7-13(14)16(17)18/h2-8H,9H2,1H3
InChIKeyOQNOGQSKWSRTIV-UHFFFAOYSA-N
XLogP4.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
The IUPAC name of 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene (CID 18333614) is 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene.
What is the SMILES notation for 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
The canonical SMILES for 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene is COc1ccc(CSc2cc(F)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
The InChIKey is OQNOGQSKWSRTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-19-12-5-2-10(3-6-12)9-20-14-8-11(15)4-7-13(14)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene has a molecular weight of 293.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene is sourced from PubChem (CID 18333614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).