oxocane-4-sulfonate

C7H13O4S- — CID 58892623

IUPACoxocane-4-sulfonate
SMILESO=S(=O)([O-])C1CCCCOCC1
InChIInChI=1S/C7H14O4S/c8-12(9,10)7-3-1-2-5-11-6-4-7/h7H,1-6H2,(H,8,9,10)/p-1
InChIKeyNXGRZLSZZTVWRE-UHFFFAOYSA-M
MW193.24 g/mol
LogP0.49
Rot. Bonds1

About oxocane-4-sulfonate

oxocane-4-sulfonate (PubChem CID 58892623) has the molecular formula C7H13O4S- and a molecular weight of 193.24 g/mol. Its IUPAC name is oxocane-4-sulfonate.

Molecular Properties

Compound Nameoxocane-4-sulfonate
PubChem CID58892623
Molecular FormulaC7H13O4S-
Molecular Weight193.24 g/mol
Exact Mass193.05
IUPAC Nameoxocane-4-sulfonate
SMILESO=S(=O)([O-])C1CCCCOCC1
InChIInChI=1S/C7H14O4S/c8-12(9,10)7-3-1-2-5-11-6-4-7/h7H,1-6H2,(H,8,9,10)/p-1
InChIKeyNXGRZLSZZTVWRE-UHFFFAOYSA-M
XLogP0.49
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 50.49
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 oxocane-4-sulfonate?
The IUPAC name of oxocane-4-sulfonate (CID 58892623) is oxocane-4-sulfonate.
What is the SMILES notation for oxocane-4-sulfonate?
The canonical SMILES for oxocane-4-sulfonate is O=S(=O)([O-])C1CCCCOCC1.
What is the InChIKey of oxocane-4-sulfonate?
The InChIKey is NXGRZLSZZTVWRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O4S/c8-12(9,10)7-3-1-2-5-11-6-4-7/h7H,1-6H2,(H,8,9,10)/p-1.
What are the key properties of oxocane-4-sulfonate?
oxocane-4-sulfonate has a molecular weight of 193.24 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxocane-4-sulfonate is sourced from PubChem (CID 58892623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).