1-oxononan-2-yl methanesulfonate

C10H20O4S — CID 87934201

IUPAC1-oxononan-2-yl methanesulfonate
SMILESCCCCCCCC(C=O)OS(C)(=O)=O
InChIInChI=1S/C10H20O4S/c1-3-4-5-6-7-8-10(9-11)14-15(2,12)13/h9-10H,3-8H2,1-2H3
InChIKeyYPLMVQNGJVTLOC-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.89
Rot. Bonds9

About 1-oxononan-2-yl methanesulfonate

1-oxononan-2-yl methanesulfonate (PubChem CID 87934201) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-oxononan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-oxononan-2-yl methanesulfonate
PubChem CID87934201
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name1-oxononan-2-yl methanesulfonate
SMILESCCCCCCCC(C=O)OS(C)(=O)=O
InChIInChI=1S/C10H20O4S/c1-3-4-5-6-7-8-10(9-11)14-15(2,12)13/h9-10H,3-8H2,1-2H3
InChIKeyYPLMVQNGJVTLOC-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
ethyl 1-oxohexan-2-yl sulfate
CID 10751614
2-octyldodecyl methanesulfonate
CID 19905964
2-dimethylsilyloxyheptanal
CID 173354417
1-chloroheptan-2-yl methanesulfonate
CID 13226613
2-(2-ethoxyethoxy)octanal
CID 22457210
1-oxopentadecan-2-yl octadecanoate
CID 173390746
sodium henicos-1-en-3-yl sulfate
CID 87898302
[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate
CID 118938830
2-(2-methylpropylamino)oxydecanal
CID 23150466
2-[tert-butyl(dimethyl)silyl]oxytridecanal
CID 170917454

Frequently Asked Questions

What is the IUPAC name of 1-oxononan-2-yl methanesulfonate?
The IUPAC name of 1-oxononan-2-yl methanesulfonate (CID 87934201) is 1-oxononan-2-yl methanesulfonate.
What is the SMILES notation for 1-oxononan-2-yl methanesulfonate?
The canonical SMILES for 1-oxononan-2-yl methanesulfonate is CCCCCCCC(C=O)OS(C)(=O)=O.
What is the InChIKey of 1-oxononan-2-yl methanesulfonate?
The InChIKey is YPLMVQNGJVTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-3-4-5-6-7-8-10(9-11)14-15(2,12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-oxononan-2-yl methanesulfonate?
1-oxononan-2-yl methanesulfonate has a molecular weight of 236.33 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxononan-2-yl methanesulfonate is sourced from PubChem (CID 87934201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).