1-methoxypropane-2-sulfonic acid

C4H10O4S — CID 22635223

IUPAC1-methoxypropane-2-sulfonic acid
SMILESCOCC(C)S(=O)(=O)O
InChIInChI=1S/C4H10O4S/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)
InChIKeyAXGUKENEHFHDFJ-UHFFFAOYSA-N
MW154.19 g/mol
LogP-0.09
Rot. Bonds3

About 1-methoxypropane-2-sulfonic acid

1-methoxypropane-2-sulfonic acid (PubChem CID 22635223) has the molecular formula C4H10O4S and a molecular weight of 154.19 g/mol. Its IUPAC name is 1-methoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-methoxypropane-2-sulfonic acid
PubChem CID22635223
Molecular FormulaC4H10O4S
Molecular Weight154.19 g/mol
Exact Mass154.03
IUPAC Name1-methoxypropane-2-sulfonic acid
SMILESCOCC(C)S(=O)(=O)O
InChIInChI=1S/C4H10O4S/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)
InChIKeyAXGUKENEHFHDFJ-UHFFFAOYSA-N
XLogP-0.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxypropane-2-sulfonic acid?
The IUPAC name of 1-methoxypropane-2-sulfonic acid (CID 22635223) is 1-methoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-methoxypropane-2-sulfonic acid?
The canonical SMILES for 1-methoxypropane-2-sulfonic acid is COCC(C)S(=O)(=O)O.
What is the InChIKey of 1-methoxypropane-2-sulfonic acid?
The InChIKey is AXGUKENEHFHDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 1-methoxypropane-2-sulfonic acid?
1-methoxypropane-2-sulfonic acid has a molecular weight of 154.19 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropane-2-sulfonic acid is sourced from PubChem (CID 22635223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).