2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene

C16H15ClF2O2S — CID 47022778

IUPAC2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene
SMILESO=S(CCCOc1ccc(F)cc1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClF2O2S/c17-16-10-14(19)3-2-12(16)11-22(20)9-1-8-21-15-6-4-13(18)5-7-15/h2-7,10H,1,8-9,11H2
InChIKeyLYHZIZUHSUJDJA-UHFFFAOYSA-N
MW344.81 g/mol
LogP4.34
Rot. Bonds7

About 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene

2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene (PubChem CID 47022778) has the molecular formula C16H15ClF2O2S and a molecular weight of 344.81 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene
PubChem CID47022778
Molecular FormulaC16H15ClF2O2S
Molecular Weight344.81 g/mol
Exact Mass344.04
IUPAC Name2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene
SMILESO=S(CCCOc1ccc(F)cc1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClF2O2S/c17-16-10-14(19)3-2-12(16)11-22(20)9-1-8-21-15-6-4-13(18)5-7-15/h2-7,10H,1,8-9,11H2
InChIKeyLYHZIZUHSUJDJA-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene?
The IUPAC name of 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene (CID 47022778) is 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene is O=S(CCCOc1ccc(F)cc1)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene?
The InChIKey is LYHZIZUHSUJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O2S/c17-16-10-14(19)3-2-12(16)11-22(20)9-1-8-21-15-6-4-13(18)5-7-15/h2-7,10H,1,8-9,11H2.
What are the key properties of 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene?
2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene has a molecular weight of 344.81 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene is sourced from PubChem (CID 47022778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).