1-methoxy-1-oxopropane-2-sulfonate

C4H7O5S- — CID 20696292

IUPAC1-methoxy-1-oxopropane-2-sulfonate
SMILESCOC(=O)C(C)S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-3(4(5)9-2)10(6,7)8/h3H,1-2H3,(H,6,7,8)/p-1
InChIKeyWUBCGHWJGKUIDY-UHFFFAOYSA-M
MW167.16 g/mol
LogP-0.91
Rot. Bonds2

About 1-methoxy-1-oxopropane-2-sulfonate

1-methoxy-1-oxopropane-2-sulfonate (PubChem CID 20696292) has the molecular formula C4H7O5S- and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-methoxy-1-oxopropane-2-sulfonate.

Molecular Properties

Compound Name1-methoxy-1-oxopropane-2-sulfonate
PubChem CID20696292
Molecular FormulaC4H7O5S-
Molecular Weight167.16 g/mol
Exact Mass167.00
IUPAC Name1-methoxy-1-oxopropane-2-sulfonate
SMILESCOC(=O)C(C)S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-3(4(5)9-2)10(6,7)8/h3H,1-2H3,(H,6,7,8)/p-1
InChIKeyWUBCGHWJGKUIDY-UHFFFAOYSA-M
XLogP-0.91
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.91
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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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxopropane-2-sulfonate?
The IUPAC name of 1-methoxy-1-oxopropane-2-sulfonate (CID 20696292) is 1-methoxy-1-oxopropane-2-sulfonate.
What is the SMILES notation for 1-methoxy-1-oxopropane-2-sulfonate?
The canonical SMILES for 1-methoxy-1-oxopropane-2-sulfonate is COC(=O)C(C)S(=O)(=O)[O-].
What is the InChIKey of 1-methoxy-1-oxopropane-2-sulfonate?
The InChIKey is WUBCGHWJGKUIDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O5S/c1-3(4(5)9-2)10(6,7)8/h3H,1-2H3,(H,6,7,8)/p-1.
What are the key properties of 1-methoxy-1-oxopropane-2-sulfonate?
1-methoxy-1-oxopropane-2-sulfonate has a molecular weight of 167.16 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxopropane-2-sulfonate is sourced from PubChem (CID 20696292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).