4-chloro-1,1-dioxothiolane-3-sulfonic acid

C4H7ClO5S2 — CID 75459709

IUPAC4-chloro-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)CC(Cl)C(S(=O)(=O)O)C1
InChIInChI=1S/C4H7ClO5S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-4H,1-2H2,(H,8,9,10)
InChIKeyAMIJHNIICKCOEM-UHFFFAOYSA-N
MW234.68 g/mol
LogP-0.72
Rot. Bonds1

About 4-chloro-1,1-dioxothiolane-3-sulfonic acid

4-chloro-1,1-dioxothiolane-3-sulfonic acid (PubChem CID 75459709) has the molecular formula C4H7ClO5S2 and a molecular weight of 234.68 g/mol. Its IUPAC name is 4-chloro-1,1-dioxothiolane-3-sulfonic acid.

Molecular Properties

Compound Name4-chloro-1,1-dioxothiolane-3-sulfonic acid
PubChem CID75459709
Molecular FormulaC4H7ClO5S2
Molecular Weight234.68 g/mol
Exact Mass233.94
IUPAC Name4-chloro-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)CC(Cl)C(S(=O)(=O)O)C1
InChIInChI=1S/C4H7ClO5S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-4H,1-2H2,(H,8,9,10)
InChIKeyAMIJHNIICKCOEM-UHFFFAOYSA-N
XLogP-0.72
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
CID 98043148
(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
CID 51414841
(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
CID 134811451
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
CID 7567034
phenyl (3R,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
CID 40555216
phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
CID 40555219
4-hydroxy-1,1-dioxothiolane-3-sulfonyl chloride
CID 4914839
2-chlorocyclopentane-1-sulfonic acid
CID 23054186
(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
CID 40547544
(3R,4R)-4-methylsulfonyl-1,1-dioxothiolan-3-ol
CID 2317794
(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
CID 7102151

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1-dioxothiolane-3-sulfonic acid?
The IUPAC name of 4-chloro-1,1-dioxothiolane-3-sulfonic acid (CID 75459709) is 4-chloro-1,1-dioxothiolane-3-sulfonic acid.
What is the SMILES notation for 4-chloro-1,1-dioxothiolane-3-sulfonic acid?
The canonical SMILES for 4-chloro-1,1-dioxothiolane-3-sulfonic acid is O=S1(=O)CC(Cl)C(S(=O)(=O)O)C1.
What is the InChIKey of 4-chloro-1,1-dioxothiolane-3-sulfonic acid?
The InChIKey is AMIJHNIICKCOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO5S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-4H,1-2H2,(H,8,9,10).
What are the key properties of 4-chloro-1,1-dioxothiolane-3-sulfonic acid?
4-chloro-1,1-dioxothiolane-3-sulfonic acid has a molecular weight of 234.68 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-dioxothiolane-3-sulfonic acid is sourced from PubChem (CID 75459709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).