4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene

C20H16FNO3S — CID 3660887

IUPAC4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccc(COc3ccc(F)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16FNO3S/c1-14-2-9-18(10-3-14)26-20-11-4-15(12-19(20)22(23)24)13-25-17-7-5-16(21)6-8-17/h2-12H,13H2,1H3
InChIKeyDDJXLKPWSHAZPM-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.77
Rot. Bonds6

About 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene

4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene (PubChem CID 3660887) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene
PubChem CID3660887
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccc(COc3ccc(F)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16FNO3S/c1-14-2-9-18(10-3-14)26-20-11-4-15(12-19(20)22(23)24)13-25-17-7-5-16(21)6-8-17/h2-12H,13H2,1H3
InChIKeyDDJXLKPWSHAZPM-UHFFFAOYSA-N
XLogP5.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.77
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-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene (CID 3660887) is 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene is Cc1ccc(Sc2ccc(COc3ccc(F)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The InChIKey is DDJXLKPWSHAZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c1-14-2-9-18(10-3-14)26-20-11-4-15(12-19(20)22(23)24)13-25-17-7-5-16(21)6-8-17/h2-12H,13H2,1H3.
What are the key properties of 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene has a molecular weight of 369.42 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 3660887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).