2-(2-chloroethoxy)ethanesulfonic acid

C4H9ClO4S — CID 56637481

IUPAC2-(2-chloroethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOCCCl
InChIInChI=1S/C4H9ClO4S/c5-1-2-9-3-4-10(6,7)8/h1-4H2,(H,6,7,8)
InChIKeyOCLTWMBIZKRJAE-UHFFFAOYSA-N
MW188.63 g/mol
LogP0.13
Rot. Bonds5

About 2-(2-chloroethoxy)ethanesulfonic acid

2-(2-chloroethoxy)ethanesulfonic acid (PubChem CID 56637481) has the molecular formula C4H9ClO4S and a molecular weight of 188.63 g/mol. Its IUPAC name is 2-(2-chloroethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-chloroethoxy)ethanesulfonic acid
PubChem CID56637481
Molecular FormulaC4H9ClO4S
Molecular Weight188.63 g/mol
Exact Mass187.99
IUPAC Name2-(2-chloroethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOCCCl
InChIInChI=1S/C4H9ClO4S/c5-1-2-9-3-4-10(6,7)8/h1-4H2,(H,6,7,8)
InChIKeyOCLTWMBIZKRJAE-UHFFFAOYSA-N
XLogP0.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.63
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-chloroethoxy)ethanesulfonic acid?
The IUPAC name of 2-(2-chloroethoxy)ethanesulfonic acid (CID 56637481) is 2-(2-chloroethoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-chloroethoxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-chloroethoxy)ethanesulfonic acid is O=S(=O)(O)CCOCCCl.
What is the InChIKey of 2-(2-chloroethoxy)ethanesulfonic acid?
The InChIKey is OCLTWMBIZKRJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO4S/c5-1-2-9-3-4-10(6,7)8/h1-4H2,(H,6,7,8).
What are the key properties of 2-(2-chloroethoxy)ethanesulfonic acid?
2-(2-chloroethoxy)ethanesulfonic acid has a molecular weight of 188.63 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)ethanesulfonic acid is sourced from PubChem (CID 56637481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).