[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate

C10H21NO4S — CID 54239775

IUPAC[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
SMILESCCCCCC[C@H](CC(N)=O)OS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-3-4-5-6-7-9(8-10(11)12)15-16(2,13)14/h9H,3-8H2,1-2H3,(H2,11,12)/t9-/m1/s1
InChIKeyQPEHDGUKDWSVMH-SECBINFHSA-N
MW251.35 g/mol
LogP1.18
Rot. Bonds9

About [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate

[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate (PubChem CID 54239775) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
PubChem CID54239775
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
SMILESCCCCCC[C@H](CC(N)=O)OS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-3-4-5-6-7-9(8-10(11)12)15-16(2,13)14/h9H,3-8H2,1-2H3,(H2,11,12)/t9-/m1/s1
InChIKeyQPEHDGUKDWSVMH-SECBINFHSA-N
XLogP1.18
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (3R)-3-methylsulfonyloxyhexadecanoate
CID 54280116
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
dipentadecan-8-yl 5-methylsulfonyloxynonanedioate
CID 166055336
1-chloroheptan-2-yl methanesulfonate
CID 13226613
3-aminoundecanamide
CID 154005326
3-tetradecylheptadecanamide
CID 89491134
octadecan-9-yl sulfo sulfate
CID 154422856
heptadecan-9-yl hydrogen carbonate
CID 18183422
icosan-10-yl hydrogen carbonate
CID 151448549
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate (CID 54239775) is [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate is CCCCCC[C@H](CC(N)=O)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate?
The InChIKey is QPEHDGUKDWSVMH-SECBINFHSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-4-5-6-7-9(8-10(11)12)15-16(2,13)14/h9H,3-8H2,1-2H3,(H2,11,12)/t9-/m1/s1.
What are the key properties of [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate?
[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate has a molecular weight of 251.35 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-amino-1-oxononan-3-yl] methanesulfonate is sourced from PubChem (CID 54239775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).