5-methoxy-5-oxopentane-1-sulfonate

C6H11O5S- — CID 161357442

IUPAC5-methoxy-5-oxopentane-1-sulfonate
SMILESCOC(=O)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-11-6(7)4-2-3-5-12(8,9)10/h2-5H2,1H3,(H,8,9,10)/p-1
InChIKeyVOSNMQPTCGVFFQ-UHFFFAOYSA-M
MW195.22 g/mol
LogP-0.13
Rot. Bonds5

About 5-methoxy-5-oxopentane-1-sulfonate

5-methoxy-5-oxopentane-1-sulfonate (PubChem CID 161357442) has the molecular formula C6H11O5S- and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-methoxy-5-oxopentane-1-sulfonate.

Molecular Properties

Compound Name5-methoxy-5-oxopentane-1-sulfonate
PubChem CID161357442
Molecular FormulaC6H11O5S-
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Name5-methoxy-5-oxopentane-1-sulfonate
SMILESCOC(=O)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-11-6(7)4-2-3-5-12(8,9)10/h2-5H2,1H3,(H,8,9,10)/p-1
InChIKeyVOSNMQPTCGVFFQ-UHFFFAOYSA-M
XLogP-0.13
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.13
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_2', 'substructure': 'N/A'}

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Related Compounds

sodium 5-ethoxy-5-oxopentane-1-sulfonate
CID 23703548
dimethyl 6,7-dioxododecanedioate
CID 71343651
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid
CID 173039540
dimethyl hexanedioate;molecular hydrogen
CID 173272620
4-octanoyloxybutane-1-sulfonate
CID 140615813
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-oxopentane-1-sulfonate?
The IUPAC name of 5-methoxy-5-oxopentane-1-sulfonate (CID 161357442) is 5-methoxy-5-oxopentane-1-sulfonate.
What is the SMILES notation for 5-methoxy-5-oxopentane-1-sulfonate?
The canonical SMILES for 5-methoxy-5-oxopentane-1-sulfonate is COC(=O)CCCCS(=O)(=O)[O-].
What is the InChIKey of 5-methoxy-5-oxopentane-1-sulfonate?
The InChIKey is VOSNMQPTCGVFFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S/c1-11-6(7)4-2-3-5-12(8,9)10/h2-5H2,1H3,(H,8,9,10)/p-1.
What are the key properties of 5-methoxy-5-oxopentane-1-sulfonate?
5-methoxy-5-oxopentane-1-sulfonate has a molecular weight of 195.22 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-oxopentane-1-sulfonate is sourced from PubChem (CID 161357442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).