sodium;2-hydroxyethanesulfonate;2H-oxete

C5H9NaO5S — CID 87391901

IUPACsodium;2-hydroxyethanesulfonate;2H-oxete
SMILESC1=COC1.O=S(=O)([O-])CCO.[Na+]
InChIInChI=1S/C3H4O.C2H6O4S.Na/c1-2-4-3-1;3-1-2-7(4,5)6;/h1-2H,3H2;3H,1-2H2,(H,4,5,6);/q;;+1/p-1
InChIKeyJVJIHRPDGZKZEC-UHFFFAOYSA-M
MW204.18 g/mol
LogP-3.94
Rot. Bonds2

About sodium;2-hydroxyethanesulfonate;2H-oxete

sodium;2-hydroxyethanesulfonate;2H-oxete (PubChem CID 87391901) has the molecular formula C5H9NaO5S and a molecular weight of 204.18 g/mol. Its IUPAC name is sodium;2-hydroxyethanesulfonate;2H-oxete.

Molecular Properties

Compound Namesodium;2-hydroxyethanesulfonate;2H-oxete
PubChem CID87391901
Molecular FormulaC5H9NaO5S
Molecular Weight204.18 g/mol
Exact Mass204.01
IUPAC Namesodium;2-hydroxyethanesulfonate;2H-oxete
SMILESC1=COC1.O=S(=O)([O-])CCO.[Na+]
InChIInChI=1S/C3H4O.C2H6O4S.Na/c1-2-4-3-1;3-1-2-7(4,5)6;/h1-2H,3H2;3H,1-2H2,(H,4,5,6);/q;;+1/p-1
InChIKeyJVJIHRPDGZKZEC-UHFFFAOYSA-M
XLogP-3.94
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-3.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxyethanesulfonate;2H-oxete?
The IUPAC name of sodium;2-hydroxyethanesulfonate;2H-oxete (CID 87391901) is sodium;2-hydroxyethanesulfonate;2H-oxete.
What is the SMILES notation for sodium;2-hydroxyethanesulfonate;2H-oxete?
The canonical SMILES for sodium;2-hydroxyethanesulfonate;2H-oxete is C1=COC1.O=S(=O)([O-])CCO.[Na+].
What is the InChIKey of sodium;2-hydroxyethanesulfonate;2H-oxete?
The InChIKey is JVJIHRPDGZKZEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O.C2H6O4S.Na/c1-2-4-3-1;3-1-2-7(4,5)6;/h1-2H,3H2;3H,1-2H2,(H,4,5,6);/q;;+1/p-1.
What are the key properties of sodium;2-hydroxyethanesulfonate;2H-oxete?
sodium;2-hydroxyethanesulfonate;2H-oxete has a molecular weight of 204.18 g/mol, XLogP of -3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxyethanesulfonate;2H-oxete is sourced from PubChem (CID 87391901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).