4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

C19H19Cl2FO2S — CID 19379935

IUPAC4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(CCl)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H19Cl2FO2S/c1-23-19(4-6-24-7-5-19)14-8-15(22)10-17(9-14)25-16-3-2-13(12-20)18(21)11-16/h2-3,8-11H,4-7,12H2,1H3
InChIKeyFNKAWKPUODQKEW-UHFFFAOYSA-N
MW401.33 g/mol
LogP6.02
Rot. Bonds5

About 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (PubChem CID 19379935) has the molecular formula C19H19Cl2FO2S and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
PubChem CID19379935
Molecular FormulaC19H19Cl2FO2S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Name4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(CCl)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H19Cl2FO2S/c1-23-19(4-6-24-7-5-19)14-8-15(22)10-17(9-14)25-16-3-2-13(12-20)18(21)11-16/h2-3,8-11H,4-7,12H2,1H3
InChIKeyFNKAWKPUODQKEW-UHFFFAOYSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 56.02
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-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (CID 19379935) is 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is COC1(c2cc(F)cc(Sc3ccc(CCl)c(Cl)c3)c2)CCOCC1.
What is the InChIKey of 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The InChIKey is FNKAWKPUODQKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FO2S/c1-23-19(4-6-24-7-5-19)14-8-15(22)10-17(9-14)25-16-3-2-13(12-20)18(21)11-16/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane has a molecular weight of 401.33 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is sourced from PubChem (CID 19379935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).