1-chloro-1-oxobutane-2-sulfonic acid

C4H7ClO4S — CID 57124585

IUPAC1-chloro-1-oxobutane-2-sulfonic acid
SMILESCCC(C(=O)Cl)S(=O)(=O)O
InChIInChI=1S/C4H7ClO4S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,7,8,9)
InChIKeyJNNDWHOIGJJBIX-UHFFFAOYSA-N
MW186.62 g/mol
LogP0.42
Rot. Bonds3

About 1-chloro-1-oxobutane-2-sulfonic acid

1-chloro-1-oxobutane-2-sulfonic acid (PubChem CID 57124585) has the molecular formula C4H7ClO4S and a molecular weight of 186.62 g/mol. Its IUPAC name is 1-chloro-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-chloro-1-oxobutane-2-sulfonic acid
PubChem CID57124585
Molecular FormulaC4H7ClO4S
Molecular Weight186.62 g/mol
Exact Mass185.98
IUPAC Name1-chloro-1-oxobutane-2-sulfonic acid
SMILESCCC(C(=O)Cl)S(=O)(=O)O
InChIInChI=1S/C4H7ClO4S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,7,8,9)
InChIKeyJNNDWHOIGJJBIX-UHFFFAOYSA-N
XLogP0.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-oxobutane-2-sulfonic acid?
The IUPAC name of 1-chloro-1-oxobutane-2-sulfonic acid (CID 57124585) is 1-chloro-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-chloro-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-chloro-1-oxobutane-2-sulfonic acid is CCC(C(=O)Cl)S(=O)(=O)O.
What is the InChIKey of 1-chloro-1-oxobutane-2-sulfonic acid?
The InChIKey is JNNDWHOIGJJBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO4S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,7,8,9).
What are the key properties of 1-chloro-1-oxobutane-2-sulfonic acid?
1-chloro-1-oxobutane-2-sulfonic acid has a molecular weight of 186.62 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 57124585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).