(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid

C4H7ClO5S2 — CID 97314694

IUPAC(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](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)/t3-,4+/m1/s1
InChIKeyAMIJHNIICKCOEM-DMTCNVIQSA-N
MW234.68 g/mol
LogP-0.72
Rot. Bonds1

About (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid

(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid (PubChem CID 97314694) has the molecular formula C4H7ClO5S2 and a molecular weight of 234.68 g/mol. Its IUPAC name is (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid.

Molecular Properties

Compound Name(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
PubChem CID97314694
Molecular FormulaC4H7ClO5S2
Molecular Weight234.68 g/mol
Exact Mass233.94
IUPAC Name(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](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)/t3-,4+/m1/s1
InChIKeyAMIJHNIICKCOEM-DMTCNVIQSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid?
The IUPAC name of (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid (CID 97314694) is (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid.
What is the SMILES notation for (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid?
The canonical SMILES for (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid is O=S1(=O)C[C@@H](Cl)[C@@H](S(=O)(=O)O)C1.
What is the InChIKey of (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid?
The InChIKey is AMIJHNIICKCOEM-DMTCNVIQSA-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)/t3-,4+/m1/s1.
What are the key properties of (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid?
(3S,4R)-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 (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid is sourced from PubChem (CID 97314694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).