methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate

C14H19FO5S — CID 154713639

IUPACmethyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCOC(=O)CC(F)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19FO5S/c1-11-5-7-13(8-6-11)21(17,18)20-9-3-4-12(15)10-14(16)19-2/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyMLVRSLYOAXVCTI-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.38
Rot. Bonds8

About methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate

methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate (PubChem CID 154713639) has the molecular formula C14H19FO5S and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
PubChem CID154713639
Molecular FormulaC14H19FO5S
Molecular Weight318.37 g/mol
Exact Mass318.09
IUPAC Namemethyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCOC(=O)CC(F)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19FO5S/c1-11-5-7-13(8-6-11)21(17,18)20-9-3-4-12(15)10-14(16)19-2/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyMLVRSLYOAXVCTI-UHFFFAOYSA-N
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
Hexyl p-Toluenesulfonate
CID 220448
(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-(4-Sulfophenyl)butyrate
CID 46173017
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
8-(4-Sulfophenyl)octanoic acid
CID 53987276
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076
1-Methyl-2-oxocyclopentylmethyl p-toluenesulfonate
CID 3595996

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
The IUPAC name of methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate (CID 154713639) is methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate.
What is the SMILES notation for methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
The canonical SMILES for methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate is COC(=O)CC(F)CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
The InChIKey is MLVRSLYOAXVCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO5S/c1-11-5-7-13(8-6-11)21(17,18)20-9-3-4-12(15)10-14(16)19-2/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate has a molecular weight of 318.37 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate is sourced from PubChem (CID 154713639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).