methyl (3R)-3-methylsulfonyloxyhexadecanoate

C18H36O5S — CID 54280116

IUPACmethyl (3R)-3-methylsulfonyloxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](CC(=O)OC)OS(C)(=O)=O
InChIInChI=1S/C18H36O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(16-18(19)22-2)23-24(3,20)21/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyRQFNUQCUNUNHOX-QGZVFWFLSA-N
MW364.55 g/mol
LogP4.60
Rot. Bonds16

About methyl (3R)-3-methylsulfonyloxyhexadecanoate

methyl (3R)-3-methylsulfonyloxyhexadecanoate (PubChem CID 54280116) has the molecular formula C18H36O5S and a molecular weight of 364.55 g/mol. Its IUPAC name is methyl (3R)-3-methylsulfonyloxyhexadecanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methylsulfonyloxyhexadecanoate
PubChem CID54280116
Molecular FormulaC18H36O5S
Molecular Weight364.55 g/mol
Exact Mass364.23
IUPAC Namemethyl (3R)-3-methylsulfonyloxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](CC(=O)OC)OS(C)(=O)=O
InChIInChI=1S/C18H36O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(16-18(19)22-2)23-24(3,20)21/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyRQFNUQCUNUNHOX-QGZVFWFLSA-N
XLogP4.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.60
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'}

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Related Compounds

[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
CID 54239775
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
dipentadecan-8-yl 5-methylsulfonyloxynonanedioate
CID 166055336
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
1-chloroheptan-2-yl methanesulfonate
CID 13226613
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 3-methylnonadecanoate
CID 71374081
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 3-fluorononanoate
CID 57115724
methyl 3-ethyldecanoate
CID 154021576
methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate
CID 173461064

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methylsulfonyloxyhexadecanoate?
The IUPAC name of methyl (3R)-3-methylsulfonyloxyhexadecanoate (CID 54280116) is methyl (3R)-3-methylsulfonyloxyhexadecanoate.
What is the SMILES notation for methyl (3R)-3-methylsulfonyloxyhexadecanoate?
The canonical SMILES for methyl (3R)-3-methylsulfonyloxyhexadecanoate is CCCCCCCCCCCCC[C@H](CC(=O)OC)OS(C)(=O)=O.
What is the InChIKey of methyl (3R)-3-methylsulfonyloxyhexadecanoate?
The InChIKey is RQFNUQCUNUNHOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H36O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(16-18(19)22-2)23-24(3,20)21/h17H,4-16H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl (3R)-3-methylsulfonyloxyhexadecanoate?
methyl (3R)-3-methylsulfonyloxyhexadecanoate has a molecular weight of 364.55 g/mol, XLogP of 4.60, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methylsulfonyloxyhexadecanoate is sourced from PubChem (CID 54280116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).