3-(2-chloroethoxy)propane-1-sulfonic acid

C5H11ClO4S — CID 2780159

IUPAC3-(2-chloroethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCl
InChIInChI=1S/C5H11ClO4S/c6-2-4-10-3-1-5-11(7,8)9/h1-5H2,(H,7,8,9)
InChIKeyHRMXRAQWOAJLEQ-UHFFFAOYSA-N
MW202.66 g/mol
LogP0.52
Rot. Bonds6

About 3-(2-chloroethoxy)propane-1-sulfonic acid

3-(2-chloroethoxy)propane-1-sulfonic acid (PubChem CID 2780159) has the molecular formula C5H11ClO4S and a molecular weight of 202.66 g/mol. Its IUPAC name is 3-(2-chloroethoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-chloroethoxy)propane-1-sulfonic acid
PubChem CID2780159
Molecular FormulaC5H11ClO4S
Molecular Weight202.66 g/mol
Exact Mass202.01
IUPAC Name3-(2-chloroethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCl
InChIInChI=1S/C5H11ClO4S/c6-2-4-10-3-1-5-11(7,8)9/h1-5H2,(H,7,8,9)
InChIKeyHRMXRAQWOAJLEQ-UHFFFAOYSA-N
XLogP0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 50.52
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 3-(2-chloroethoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-chloroethoxy)propane-1-sulfonic acid (CID 2780159) is 3-(2-chloroethoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-chloroethoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-chloroethoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOCCCl.
What is the InChIKey of 3-(2-chloroethoxy)propane-1-sulfonic acid?
The InChIKey is HRMXRAQWOAJLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO4S/c6-2-4-10-3-1-5-11(7,8)9/h1-5H2,(H,7,8,9).
What are the key properties of 3-(2-chloroethoxy)propane-1-sulfonic acid?
3-(2-chloroethoxy)propane-1-sulfonic acid has a molecular weight of 202.66 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)propane-1-sulfonic acid is sourced from PubChem (CID 2780159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).