sodium 2-(2-chloroethoxy)ethanesulfonate

C4H8ClNaO4S — CID 88698212

IUPACsodium 2-(2-chloroethoxy)ethanesulfonate
SMILESO=S(=O)([O-])CCOCCCl.[Na+]
InChIInChI=1S/C4H9ClO4S.Na/c5-1-2-9-3-4-10(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyVYGYNNRPKRRYGI-UHFFFAOYSA-M
MW210.61 g/mol
LogP-3.21
Rot. Bonds5

About sodium 2-(2-chloroethoxy)ethanesulfonate

sodium 2-(2-chloroethoxy)ethanesulfonate (PubChem CID 88698212) has the molecular formula C4H8ClNaO4S and a molecular weight of 210.61 g/mol. Its IUPAC name is sodium 2-(2-chloroethoxy)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-chloroethoxy)ethanesulfonate
PubChem CID88698212
Molecular FormulaC4H8ClNaO4S
Molecular Weight210.61 g/mol
Exact Mass209.97
IUPAC Namesodium 2-(2-chloroethoxy)ethanesulfonate
SMILESO=S(=O)([O-])CCOCCCl.[Na+]
InChIInChI=1S/C4H9ClO4S.Na/c5-1-2-9-3-4-10(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyVYGYNNRPKRRYGI-UHFFFAOYSA-M
XLogP-3.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.61
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium 2-(2-chloroethoxy)ethanesulfonate?
The IUPAC name of sodium 2-(2-chloroethoxy)ethanesulfonate (CID 88698212) is sodium 2-(2-chloroethoxy)ethanesulfonate.
What is the SMILES notation for sodium 2-(2-chloroethoxy)ethanesulfonate?
The canonical SMILES for sodium 2-(2-chloroethoxy)ethanesulfonate is O=S(=O)([O-])CCOCCCl.[Na+].
What is the InChIKey of sodium 2-(2-chloroethoxy)ethanesulfonate?
The InChIKey is VYGYNNRPKRRYGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9ClO4S.Na/c5-1-2-9-3-4-10(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-(2-chloroethoxy)ethanesulfonate?
sodium 2-(2-chloroethoxy)ethanesulfonate has a molecular weight of 210.61 g/mol, XLogP of -3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-chloroethoxy)ethanesulfonate is sourced from PubChem (CID 88698212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).