[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate

C4H7ClO6S2 — CID 7567034

IUPAC[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
SMILESO=S1(=O)C[C@H](Cl)[C@H](OS(=O)(=O)O)C1
InChIInChI=1S/C4H7ClO6S2/c5-3-1-12(6,7)2-4(3)11-13(8,9)10/h3-4H,1-2H2,(H,8,9,10)/t3-,4+/m0/s1
InChIKeyHRQYZNURDCYKOI-IUYQGCFVSA-N
MW250.68 g/mol
LogP-0.79
Rot. Bonds2

About [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate

[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate (PubChem CID 7567034) has the molecular formula C4H7ClO6S2 and a molecular weight of 250.68 g/mol. Its IUPAC name is [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
PubChem CID7567034
Molecular FormulaC4H7ClO6S2
Molecular Weight250.68 g/mol
Exact Mass249.94
IUPAC Name[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
SMILESO=S1(=O)C[C@H](Cl)[C@H](OS(=O)(=O)O)C1
InChIInChI=1S/C4H7ClO6S2/c5-3-1-12(6,7)2-4(3)11-13(8,9)10/h3-4H,1-2H2,(H,8,9,10)/t3-,4+/m0/s1
InChIKeyHRQYZNURDCYKOI-IUYQGCFVSA-N
XLogP-0.79
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
CID 6994876
(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate
CID 3747571
(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide
CID 40549384
[(3S,4S)-4-methyl-1,1-dioxothiolan-3-yl] methanesulfonate
CID 7039170
(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
CID 3098774
(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
CID 98043148
[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate
CID 98144247
[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
CID 51417806
[4-[[2-(3-ethenylsulfonylpropanoylamino)ethylamino]methoxy]-1,1-dioxothiolan-3-yl] hydrogen sulfate
CID 20871228
(1,1-dioxothietan-3-yl)methanesulfonic acid
CID 156503243

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate?
The IUPAC name of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate (CID 7567034) is [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate?
The canonical SMILES for [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate is O=S1(=O)C[C@H](Cl)[C@H](OS(=O)(=O)O)C1.
What is the InChIKey of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate?
The InChIKey is HRQYZNURDCYKOI-IUYQGCFVSA-N. The full InChI is InChI=1S/C4H7ClO6S2/c5-3-1-12(6,7)2-4(3)11-13(8,9)10/h3-4H,1-2H2,(H,8,9,10)/t3-,4+/m0/s1.
What are the key properties of [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate?
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate has a molecular weight of 250.68 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate is sourced from PubChem (CID 7567034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).