methyl 6-(4-fluorophenyl)sulfinylhexanoate

C13H17FO3S — CID 135365837

IUPACmethyl 6-(4-fluorophenyl)sulfinylhexanoate
SMILESCOC(=O)CCCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO3S/c1-17-13(15)5-3-2-4-10-18(16)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyOWTQZDKNEALOLU-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.67
Rot. Bonds7

About methyl 6-(4-fluorophenyl)sulfinylhexanoate

methyl 6-(4-fluorophenyl)sulfinylhexanoate (PubChem CID 135365837) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)sulfinylhexanoate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)sulfinylhexanoate
PubChem CID135365837
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Namemethyl 6-(4-fluorophenyl)sulfinylhexanoate
SMILESCOC(=O)CCCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO3S/c1-17-13(15)5-3-2-4-10-18(16)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyOWTQZDKNEALOLU-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.67
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 methyl 6-(4-fluorophenyl)sulfinylhexanoate?
The IUPAC name of methyl 6-(4-fluorophenyl)sulfinylhexanoate (CID 135365837) is methyl 6-(4-fluorophenyl)sulfinylhexanoate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)sulfinylhexanoate?
The canonical SMILES for methyl 6-(4-fluorophenyl)sulfinylhexanoate is COC(=O)CCCCCS(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 6-(4-fluorophenyl)sulfinylhexanoate?
The InChIKey is OWTQZDKNEALOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-17-13(15)5-3-2-4-10-18(16)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3.
What are the key properties of methyl 6-(4-fluorophenyl)sulfinylhexanoate?
methyl 6-(4-fluorophenyl)sulfinylhexanoate has a molecular weight of 272.34 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)sulfinylhexanoate is sourced from PubChem (CID 135365837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).