2-chloroethanesulfonic acid

C2H5ClO3S — CID 28865

IUPAC2-chloroethanesulfonic acid
SMILESO=S(=O)(O)CCCl
InChIInChI=1S/C2H5ClO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)
InChIKeyFXKMTSIKHBYZSZ-UHFFFAOYSA-N
MW144.58 g/mol
LogP0.11
Rot. Bonds2

About 2-chloroethanesulfonic acid

2-chloroethanesulfonic acid (PubChem CID 28865) has the molecular formula C2H5ClO3S and a molecular weight of 144.58 g/mol. Its IUPAC name is 2-chloroethanesulfonic acid.

Molecular Properties

Compound Name2-chloroethanesulfonic acid
PubChem CID28865
Molecular FormulaC2H5ClO3S
Molecular Weight144.58 g/mol
Exact Mass143.96
IUPAC Name2-chloroethanesulfonic acid
SMILESO=S(=O)(O)CCCl
InChIInChI=1S/C2H5ClO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)
InChIKeyFXKMTSIKHBYZSZ-UHFFFAOYSA-N
XLogP0.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.58
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethanesulfonic acid?
The IUPAC name of 2-chloroethanesulfonic acid (CID 28865) is 2-chloroethanesulfonic acid.
What is the SMILES notation for 2-chloroethanesulfonic acid?
The canonical SMILES for 2-chloroethanesulfonic acid is O=S(=O)(O)CCCl.
What is the InChIKey of 2-chloroethanesulfonic acid?
The InChIKey is FXKMTSIKHBYZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6).
What are the key properties of 2-chloroethanesulfonic acid?
2-chloroethanesulfonic acid has a molecular weight of 144.58 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanesulfonic acid is sourced from PubChem (CID 28865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).