2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride

C4H8ClN3O3S — CID 87893020

IUPAC2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride
SMILESO=C1CN(CCS(=O)(=O)Cl)NN1
InChIInChI=1S/C4H8ClN3O3S/c5-12(10,11)2-1-8-3-4(9)6-7-8/h7H,1-3H2,(H,6,9)
InChIKeyZYGWAGCNOWCIOL-UHFFFAOYSA-N
MW213.65 g/mol
LogP-1.59
Rot. Bonds3

About 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride

2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride (PubChem CID 87893020) has the molecular formula C4H8ClN3O3S and a molecular weight of 213.65 g/mol. Its IUPAC name is 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride
PubChem CID87893020
Molecular FormulaC4H8ClN3O3S
Molecular Weight213.65 g/mol
Exact Mass213.00
IUPAC Name2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride
SMILESO=C1CN(CCS(=O)(=O)Cl)NN1
InChIInChI=1S/C4H8ClN3O3S/c5-12(10,11)2-1-8-3-4(9)6-7-8/h7H,1-3H2,(H,6,9)
InChIKeyZYGWAGCNOWCIOL-UHFFFAOYSA-N
XLogP-1.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.65
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride?
The IUPAC name of 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride (CID 87893020) is 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride.
What is the SMILES notation for 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride?
The canonical SMILES for 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride is O=C1CN(CCS(=O)(=O)Cl)NN1.
What is the InChIKey of 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride?
The InChIKey is ZYGWAGCNOWCIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClN3O3S/c5-12(10,11)2-1-8-3-4(9)6-7-8/h7H,1-3H2,(H,6,9).
What are the key properties of 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride?
2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride has a molecular weight of 213.65 g/mol, XLogP of -1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxotriazolidin-1-yl)ethanesulfonyl chloride is sourced from PubChem (CID 87893020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).