2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride

C6H7ClO4S2 — CID 117265216

IUPAC2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride
SMILESO=S(=O)(Cl)C#CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H7ClO4S2/c7-13(10,11)4-2-6-1-3-12(8,9)5-6/h6H,1,3,5H2
InChIKeyHHWVEWRFYUJVHI-UHFFFAOYSA-N
MW242.70 g/mol
LogP-0.05
Rot. Bonds

About 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride

2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride (PubChem CID 117265216) has the molecular formula C6H7ClO4S2 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride
PubChem CID117265216
Molecular FormulaC6H7ClO4S2
Molecular Weight242.70 g/mol
Exact Mass241.95
IUPAC Name2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride
SMILESO=S(=O)(Cl)C#CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H7ClO4S2/c7-13(10,11)4-2-6-1-3-12(8,9)5-6/h6H,1,3,5H2
InChIKeyHHWVEWRFYUJVHI-UHFFFAOYSA-N
XLogP-0.05
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1,1-dioxo-N-(sulfanylidenemethylidene)thiolane-3-sulfonamide
CID 42445842
(3S)-1,1-dioxothiolane-3-sulfonate
CID 7088081
1,1-dioxothiolan-3-amine;sulfuric acid
CID 154884353
[(3R)-1,1-dioxothiolan-3-yl] sulfate
CID 7058872
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879
(3R)-3-methylsulfanylthiolane 1,1-dioxide
CID 51415830
(3S)-1,1-dioxothiolan-3-ol
CID 98144245
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide
CID 60542629
(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
CID 98043148
3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
CID 79448392

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride (CID 117265216) is 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride is O=S(=O)(Cl)C#CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride?
The InChIKey is HHWVEWRFYUJVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO4S2/c7-13(10,11)4-2-6-1-3-12(8,9)5-6/h6H,1,3,5H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride?
2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride has a molecular weight of 242.70 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)ethynesulfonyl chloride is sourced from PubChem (CID 117265216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).