methyl 6-(4-fluorophenyl)sulfonylhexanoate

C13H17FO4S — CID 135365966

IUPACmethyl 6-(4-fluorophenyl)sulfonylhexanoate
SMILESCOC(=O)CCCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO4S/c1-18-13(15)5-3-2-4-10-19(16,17)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyIEPSVBDHNLBGKR-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.33
Rot. Bonds7

About methyl 6-(4-fluorophenyl)sulfonylhexanoate

methyl 6-(4-fluorophenyl)sulfonylhexanoate (PubChem CID 135365966) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)sulfonylhexanoate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)sulfonylhexanoate
PubChem CID135365966
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Namemethyl 6-(4-fluorophenyl)sulfonylhexanoate
SMILESCOC(=O)CCCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO4S/c1-18-13(15)5-3-2-4-10-19(16,17)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyIEPSVBDHNLBGKR-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)sulfonylhexanoate?
The IUPAC name of methyl 6-(4-fluorophenyl)sulfonylhexanoate (CID 135365966) is methyl 6-(4-fluorophenyl)sulfonylhexanoate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)sulfonylhexanoate?
The canonical SMILES for methyl 6-(4-fluorophenyl)sulfonylhexanoate is COC(=O)CCCCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 6-(4-fluorophenyl)sulfonylhexanoate?
The InChIKey is IEPSVBDHNLBGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-18-13(15)5-3-2-4-10-19(16,17)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3.
What are the key properties of methyl 6-(4-fluorophenyl)sulfonylhexanoate?
methyl 6-(4-fluorophenyl)sulfonylhexanoate has a molecular weight of 288.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)sulfonylhexanoate is sourced from PubChem (CID 135365966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).