2-methoxy-2-oxoethanesulfonate

C3H5O5S- — CID 86306875

IUPAC2-methoxy-2-oxoethanesulfonate
SMILESCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-8-3(4)2-9(5,6)7/h2H2,1H3,(H,5,6,7)/p-1
InChIKeyGLIZCTQNRHOAEH-UHFFFAOYSA-M
MW153.13 g/mol
LogP-1.30
Rot. Bonds2

About 2-methoxy-2-oxoethanesulfonate

2-methoxy-2-oxoethanesulfonate (PubChem CID 86306875) has the molecular formula C3H5O5S- and a molecular weight of 153.13 g/mol. Its IUPAC name is 2-methoxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-methoxy-2-oxoethanesulfonate
PubChem CID86306875
Molecular FormulaC3H5O5S-
Molecular Weight153.13 g/mol
Exact Mass152.99
IUPAC Name2-methoxy-2-oxoethanesulfonate
SMILESCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-8-3(4)2-9(5,6)7/h2H2,1H3,(H,5,6,7)/p-1
InChIKeyGLIZCTQNRHOAEH-UHFFFAOYSA-M
XLogP-1.30
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylsulfamoyl)acetate
CID 61360320
5-methoxy-5-oxopentane-1-sulfonate
CID 161357442
dimethyl propanedioate;methanesulfonic acid
CID 172769091
methyl 2-(methylideneamino)sulfonylacetate
CID 159429249
methyl 2-[bromo(dimethyl)-lambda4-sulfanyl]acetate
CID 548371
methyl 2-(3-methylbutan-2-ylsulfonyl)acetate
CID 107746652
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 2-(2-methylpropylsulfamoyl)acetate
CID 63928470
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
CID 20670459
methyl 2-(3-aminobutan-2-ylsulfonyl)acetate
CID 64676350
methyl 2-[(2R)-2-methylazetidin-1-yl]sulfonylacetate
CID 174290633

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-oxoethanesulfonate?
The IUPAC name of 2-methoxy-2-oxoethanesulfonate (CID 86306875) is 2-methoxy-2-oxoethanesulfonate.
What is the SMILES notation for 2-methoxy-2-oxoethanesulfonate?
The canonical SMILES for 2-methoxy-2-oxoethanesulfonate is COC(=O)CS(=O)(=O)[O-].
What is the InChIKey of 2-methoxy-2-oxoethanesulfonate?
The InChIKey is GLIZCTQNRHOAEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O5S/c1-8-3(4)2-9(5,6)7/h2H2,1H3,(H,5,6,7)/p-1.
What are the key properties of 2-methoxy-2-oxoethanesulfonate?
2-methoxy-2-oxoethanesulfonate has a molecular weight of 153.13 g/mol, XLogP of -1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-oxoethanesulfonate is sourced from PubChem (CID 86306875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).