2-chloroethanesulfonate;hydrate

C2H6ClO4S- — CID 22366956

IUPAC2-chloroethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])CCCl
InChIInChI=1S/C2H5ClO3S.H2O/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);1H2/p-1
InChIKeyXGSACUQYICFTET-UHFFFAOYSA-M
MW161.59 g/mol
LogP-1.05
Rot. Bonds2

About 2-chloroethanesulfonate;hydrate

2-chloroethanesulfonate;hydrate (PubChem CID 22366956) has the molecular formula C2H6ClO4S- and a molecular weight of 161.59 g/mol. Its IUPAC name is 2-chloroethanesulfonate;hydrate.

Molecular Properties

Compound Name2-chloroethanesulfonate;hydrate
PubChem CID22366956
Molecular FormulaC2H6ClO4S-
Molecular Weight161.59 g/mol
Exact Mass160.97
IUPAC Name2-chloroethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])CCCl
InChIInChI=1S/C2H5ClO3S.H2O/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);1H2/p-1
InChIKeyXGSACUQYICFTET-UHFFFAOYSA-M
XLogP-1.05
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloroethanesulfonate;hydrate?
The IUPAC name of 2-chloroethanesulfonate;hydrate (CID 22366956) is 2-chloroethanesulfonate;hydrate.
What is the SMILES notation for 2-chloroethanesulfonate;hydrate?
The canonical SMILES for 2-chloroethanesulfonate;hydrate is O.O=S(=O)([O-])CCCl.
What is the InChIKey of 2-chloroethanesulfonate;hydrate?
The InChIKey is XGSACUQYICFTET-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5ClO3S.H2O/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);1H2/p-1.
What are the key properties of 2-chloroethanesulfonate;hydrate?
2-chloroethanesulfonate;hydrate has a molecular weight of 161.59 g/mol, XLogP of -1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanesulfonate;hydrate is sourced from PubChem (CID 22366956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).