azocan-1-yl hydrogen sulfite

C7H15NO3S — CID 90154174

IUPACazocan-1-yl hydrogen sulfite
SMILESO=S(O)ON1CCCCCCC1
InChIInChI=1S/C7H15NO3S/c9-12(10)11-8-6-4-2-1-3-5-7-8/h1-7H2,(H,9,10)
InChIKeyBJEZSBNLQUHJQX-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.32
Rot. Bonds2

About azocan-1-yl hydrogen sulfite

azocan-1-yl hydrogen sulfite (PubChem CID 90154174) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is azocan-1-yl hydrogen sulfite.

Molecular Properties

Compound Nameazocan-1-yl hydrogen sulfite
PubChem CID90154174
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Nameazocan-1-yl hydrogen sulfite
SMILESO=S(O)ON1CCCCCCC1
InChIInChI=1S/C7H15NO3S/c9-12(10)11-8-6-4-2-1-3-5-7-8/h1-7H2,(H,9,10)
InChIKeyBJEZSBNLQUHJQX-UHFFFAOYSA-N
XLogP1.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl hydrogen sulfite?
The IUPAC name of azocan-1-yl hydrogen sulfite (CID 90154174) is azocan-1-yl hydrogen sulfite.
What is the SMILES notation for azocan-1-yl hydrogen sulfite?
The canonical SMILES for azocan-1-yl hydrogen sulfite is O=S(O)ON1CCCCCCC1.
What is the InChIKey of azocan-1-yl hydrogen sulfite?
The InChIKey is BJEZSBNLQUHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c9-12(10)11-8-6-4-2-1-3-5-7-8/h1-7H2,(H,9,10).
What are the key properties of azocan-1-yl hydrogen sulfite?
azocan-1-yl hydrogen sulfite has a molecular weight of 193.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl hydrogen sulfite is sourced from PubChem (CID 90154174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).