methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate

C14H19FO4S — CID 59775209

IUPACmethyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate
SMILESCCCCC(C(=O)OC)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H19FO4S/c1-4-5-6-13(14(16)19-3)20(17,18)11-7-8-12(15)10(2)9-11/h7-9,13H,4-6H2,1-3H3
InChIKeyUGVMRYSUWOLSIC-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate

methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate (PubChem CID 59775209) has the molecular formula C14H19FO4S and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate
PubChem CID59775209
Molecular FormulaC14H19FO4S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate
SMILESCCCCC(C(=O)OC)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H19FO4S/c1-4-5-6-13(14(16)19-3)20(17,18)11-7-8-12(15)10(2)9-11/h7-9,13H,4-6H2,1-3H3
InChIKeyUGVMRYSUWOLSIC-UHFFFAOYSA-N
XLogP2.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate?
The IUPAC name of methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate (CID 59775209) is methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate.
What is the SMILES notation for methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate?
The canonical SMILES for methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate is CCCCC(C(=O)OC)S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate?
The InChIKey is UGVMRYSUWOLSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4S/c1-4-5-6-13(14(16)19-3)20(17,18)11-7-8-12(15)10(2)9-11/h7-9,13H,4-6H2,1-3H3.
What are the key properties of methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate?
methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate has a molecular weight of 302.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate is sourced from PubChem (CID 59775209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).