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

C14H12FNO3S — CID 18333609

IUPAC2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene
SMILESCOc1ccc(CSc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C14H12FNO3S/c1-19-11-4-2-10(3-5-11)9-20-12-6-7-14(16(17)18)13(15)8-12/h2-8H,9H2,1H3
InChIKeyLOCHMLXADYECBL-UHFFFAOYSA-N
MW293.32 g/mol
LogP4.03
Rot. Bonds5

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

2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene (PubChem CID 18333609) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene
PubChem CID18333609
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene
SMILESCOc1ccc(CSc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C14H12FNO3S/c1-19-11-4-2-10(3-5-11)9-20-12-6-7-14(16(17)18)13(15)8-12/h2-8H,9H2,1H3
InChIKeyLOCHMLXADYECBL-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 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
The IUPAC name of 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene (CID 18333609) is 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene.
What is the SMILES notation for 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
The canonical SMILES for 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene is COc1ccc(CSc2ccc([N+](=O)[O-])c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
The InChIKey is LOCHMLXADYECBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-19-11-4-2-10(3-5-11)9-20-12-6-7-14(16(17)18)13(15)8-12/h2-8H,9H2,1H3.
What are the key properties of 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene?
2-fluoro-4-[(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 2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-1-nitrobenzene is sourced from PubChem (CID 18333609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).