sodium azepane-1-sulfonate

C6H12NNaO3S — CID 67467923

IUPACsodium azepane-1-sulfonate
SMILESO=S(=O)([O-])N1CCCCCC1.[Na+]
InChIInChI=1S/C6H13NO3S.Na/c8-11(9,10)7-5-3-1-2-4-6-7;/h1-6H2,(H,8,9,10);/q;+1/p-1
InChIKeySPYNEWYNXGHBTM-UHFFFAOYSA-M
MW201.22 g/mol
LogP-2.67
Rot. Bonds1

About sodium azepane-1-sulfonate

sodium azepane-1-sulfonate (PubChem CID 67467923) has the molecular formula C6H12NNaO3S and a molecular weight of 201.22 g/mol. Its IUPAC name is sodium azepane-1-sulfonate.

Molecular Properties

Compound Namesodium azepane-1-sulfonate
PubChem CID67467923
Molecular FormulaC6H12NNaO3S
Molecular Weight201.22 g/mol
Exact Mass201.04
IUPAC Namesodium azepane-1-sulfonate
SMILESO=S(=O)([O-])N1CCCCCC1.[Na+]
InChIInChI=1S/C6H13NO3S.Na/c8-11(9,10)7-5-3-1-2-4-6-7;/h1-6H2,(H,8,9,10);/q;+1/p-1
InChIKeySPYNEWYNXGHBTM-UHFFFAOYSA-M
XLogP-2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 azepane-1-sulfonate?
The IUPAC name of sodium azepane-1-sulfonate (CID 67467923) is sodium azepane-1-sulfonate.
What is the SMILES notation for sodium azepane-1-sulfonate?
The canonical SMILES for sodium azepane-1-sulfonate is O=S(=O)([O-])N1CCCCCC1.[Na+].
What is the InChIKey of sodium azepane-1-sulfonate?
The InChIKey is SPYNEWYNXGHBTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-5-3-1-2-4-6-7;/h1-6H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium azepane-1-sulfonate?
sodium azepane-1-sulfonate has a molecular weight of 201.22 g/mol, XLogP of -2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium azepane-1-sulfonate is sourced from PubChem (CID 67467923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).