3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate

C16H17F2NO2S — CID 143546285

IUPAC3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate
SMILESCS(=O)OCCCN(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17F2NO2S/c1-22(20)21-12-2-11-19(15-7-3-13(17)4-8-15)16-9-5-14(18)6-10-16/h3-10H,2,11-12H2,1H3
InChIKeyPPOCCQMAKMYREI-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.80
Rot. Bonds7

About 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate

3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate (PubChem CID 143546285) has the molecular formula C16H17F2NO2S and a molecular weight of 325.38 g/mol. Its IUPAC name is 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate.

Molecular Properties

Compound Name3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate
PubChem CID143546285
Molecular FormulaC16H17F2NO2S
Molecular Weight325.38 g/mol
Exact Mass325.09
IUPAC Name3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate
SMILESCS(=O)OCCCN(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17F2NO2S/c1-22(20)21-12-2-11-19(15-7-3-13(17)4-8-15)16-9-5-14(18)6-10-16/h3-10H,2,11-12H2,1H3
InChIKeyPPOCCQMAKMYREI-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate?
The IUPAC name of 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate (CID 143546285) is 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate.
What is the SMILES notation for 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate?
The canonical SMILES for 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate is CS(=O)OCCCN(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate?
The InChIKey is PPOCCQMAKMYREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2S/c1-22(20)21-12-2-11-19(15-7-3-13(17)4-8-15)16-9-5-14(18)6-10-16/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate?
3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate has a molecular weight of 325.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl methanesulfinate is sourced from PubChem (CID 143546285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).