(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride

C4H6Cl2O4S2 — CID 98043148

IUPAC(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
SMILESO=S1(=O)C[C@H](Cl)[C@@H](S(=O)(=O)Cl)C1
InChIInChI=1S/C4H6Cl2O4S2/c5-3-1-11(7,8)2-4(3)12(6,9)10/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyMGAGGUDFPOFTNO-IMJSIDKUSA-N
MW253.13 g/mol
LogP-0.04
Rot. Bonds1

About (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride

(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride (PubChem CID 98043148) has the molecular formula C4H6Cl2O4S2 and a molecular weight of 253.13 g/mol. Its IUPAC name is (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride.

Molecular Properties

Compound Name(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
PubChem CID98043148
Molecular FormulaC4H6Cl2O4S2
Molecular Weight253.13 g/mol
Exact Mass251.91
IUPAC Name(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
SMILESO=S1(=O)C[C@H](Cl)[C@@H](S(=O)(=O)Cl)C1
InChIInChI=1S/C4H6Cl2O4S2/c5-3-1-11(7,8)2-4(3)12(6,9)10/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyMGAGGUDFPOFTNO-IMJSIDKUSA-N
XLogP-0.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
4-hydroxy-1,1-dioxothiolane-3-sulfonyl chloride
CID 4914839
phenyl (3R,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
CID 40555216
phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
CID 40555219
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
CID 7567034
N-(4-chloro-1,1-dioxothiolan-3-yl)propane-2-sulfonamide
CID 115339009
(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
CID 51414841
(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
CID 134811451
(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
CID 7102151
(3R,4R)-4-methylsulfonyl-1,1-dioxothiolan-3-ol
CID 2317794
N-(4-chloro-1,1-dioxothiolan-3-yl)azepane-1-sulfonamide
CID 113290294

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride?
The IUPAC name of (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride (CID 98043148) is (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride.
What is the SMILES notation for (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride?
The canonical SMILES for (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride is O=S1(=O)C[C@H](Cl)[C@@H](S(=O)(=O)Cl)C1.
What is the InChIKey of (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride?
The InChIKey is MGAGGUDFPOFTNO-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H6Cl2O4S2/c5-3-1-11(7,8)2-4(3)12(6,9)10/h3-4H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride?
(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride has a molecular weight of 253.13 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride is sourced from PubChem (CID 98043148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).