sodium oxane-4-sulfonate

C5H9NaO4S — CID 58782985

IUPACsodium oxane-4-sulfonate
SMILESO=S(=O)([O-])C1CCOCC1.[Na+]
InChIInChI=1S/C5H10O4S.Na/c6-10(7,8)5-1-3-9-4-2-5;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeySTIUBDANKJRVJP-UHFFFAOYSA-M
MW188.18 g/mol
LogP-3.29
Rot. Bonds1

About sodium oxane-4-sulfonate

sodium oxane-4-sulfonate (PubChem CID 58782985) has the molecular formula C5H9NaO4S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium oxane-4-sulfonate.

Molecular Properties

Compound Namesodium oxane-4-sulfonate
PubChem CID58782985
Molecular FormulaC5H9NaO4S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Namesodium oxane-4-sulfonate
SMILESO=S(=O)([O-])C1CCOCC1.[Na+]
InChIInChI=1S/C5H10O4S.Na/c6-10(7,8)5-1-3-9-4-2-5;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeySTIUBDANKJRVJP-UHFFFAOYSA-M
XLogP-3.29
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 oxane-4-sulfonate?
The IUPAC name of sodium oxane-4-sulfonate (CID 58782985) is sodium oxane-4-sulfonate.
What is the SMILES notation for sodium oxane-4-sulfonate?
The canonical SMILES for sodium oxane-4-sulfonate is O=S(=O)([O-])C1CCOCC1.[Na+].
What is the InChIKey of sodium oxane-4-sulfonate?
The InChIKey is STIUBDANKJRVJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Na/c6-10(7,8)5-1-3-9-4-2-5;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium oxane-4-sulfonate?
sodium oxane-4-sulfonate has a molecular weight of 188.18 g/mol, XLogP of -3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium oxane-4-sulfonate is sourced from PubChem (CID 58782985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).