4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane

C19H20ClFO2S — CID 57152780

IUPAC4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2ccc(F)c(Sc3ccc(CCl)cc3)c2)CCOCC1
InChIInChI=1S/C19H20ClFO2S/c1-22-19(8-10-23-11-9-19)15-4-7-17(21)18(12-15)24-16-5-2-14(13-20)3-6-16/h2-7,12H,8-11,13H2,1H3
InChIKeyZKZQLWBIOYKBMO-UHFFFAOYSA-N
MW366.89 g/mol
LogP5.37
Rot. Bonds5

About 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane

4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane (PubChem CID 57152780) has the molecular formula C19H20ClFO2S and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane
PubChem CID57152780
Molecular FormulaC19H20ClFO2S
Molecular Weight366.89 g/mol
Exact Mass366.09
IUPAC Name4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2ccc(F)c(Sc3ccc(CCl)cc3)c2)CCOCC1
InChIInChI=1S/C19H20ClFO2S/c1-22-19(8-10-23-11-9-19)15-4-7-17(21)18(12-15)24-16-5-2-14(13-20)3-6-16/h2-7,12H,8-11,13H2,1H3
InChIKeyZKZQLWBIOYKBMO-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane (CID 57152780) is 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane is COC1(c2ccc(F)c(Sc3ccc(CCl)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane?
The InChIKey is ZKZQLWBIOYKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFO2S/c1-22-19(8-10-23-11-9-19)15-4-7-17(21)18(12-15)24-16-5-2-14(13-20)3-6-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane?
4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane has a molecular weight of 366.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane is sourced from PubChem (CID 57152780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).