chloro 2-chloroethanesulfonate

C2H4Cl2O3S — CID 57248888

IUPACchloro 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)OCl
InChIInChI=1S/C2H4Cl2O3S/c3-1-2-8(5,6)7-4/h1-2H2
InChIKeyDPHCHTHHVHKMCO-UHFFFAOYSA-N
MW179.02 g/mol
LogP0.73
Rot. Bonds3

About chloro 2-chloroethanesulfonate

chloro 2-chloroethanesulfonate (PubChem CID 57248888) has the molecular formula C2H4Cl2O3S and a molecular weight of 179.02 g/mol. Its IUPAC name is chloro 2-chloroethanesulfonate.

Molecular Properties

Compound Namechloro 2-chloroethanesulfonate
PubChem CID57248888
Molecular FormulaC2H4Cl2O3S
Molecular Weight179.02 g/mol
Exact Mass177.93
IUPAC Namechloro 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)OCl
InChIInChI=1S/C2H4Cl2O3S/c3-1-2-8(5,6)7-4/h1-2H2
InChIKeyDPHCHTHHVHKMCO-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.02
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro 2-chloroethanesulfonate?
The IUPAC name of chloro 2-chloroethanesulfonate (CID 57248888) is chloro 2-chloroethanesulfonate.
What is the SMILES notation for chloro 2-chloroethanesulfonate?
The canonical SMILES for chloro 2-chloroethanesulfonate is O=S(=O)(CCCl)OCl.
What is the InChIKey of chloro 2-chloroethanesulfonate?
The InChIKey is DPHCHTHHVHKMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl2O3S/c3-1-2-8(5,6)7-4/h1-2H2.
What are the key properties of chloro 2-chloroethanesulfonate?
chloro 2-chloroethanesulfonate has a molecular weight of 179.02 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-chloroethanesulfonate is sourced from PubChem (CID 57248888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).