1-(diazenylmethyl)cyclohexane-1-sulfinate

C7H13N2O2S- — CID 174520479

IUPAC1-(diazenylmethyl)cyclohexane-1-sulfinate
SMILES[H]/N=N/CC1(S(=O)[O-])CCCCC1
InChIInChI=1S/C7H14N2O2S/c8-9-6-7(12(10)11)4-2-1-3-5-7/h8H,1-6H2,(H,10,11)/p-1/b9-8+
InChIKeyXLKUYMLBPKQKCY-CMDGGOBGSA-M
MW189.26 g/mol
LogP1.60
Rot. Bonds3

About 1-(diazenylmethyl)cyclohexane-1-sulfinate

1-(diazenylmethyl)cyclohexane-1-sulfinate (PubChem CID 174520479) has the molecular formula C7H13N2O2S- and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(diazenylmethyl)cyclohexane-1-sulfinate.

Molecular Properties

Compound Name1-(diazenylmethyl)cyclohexane-1-sulfinate
PubChem CID174520479
Molecular FormulaC7H13N2O2S-
Molecular Weight189.26 g/mol
Exact Mass189.07
IUPAC Name1-(diazenylmethyl)cyclohexane-1-sulfinate
SMILES[H]/N=N/CC1(S(=O)[O-])CCCCC1
InChIInChI=1S/C7H14N2O2S/c8-9-6-7(12(10)11)4-2-1-3-5-7/h8H,1-6H2,(H,10,11)/p-1/b9-8+
InChIKeyXLKUYMLBPKQKCY-CMDGGOBGSA-M
XLogP1.60
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diazenylmethyl)cyclohexane-1-sulfinate?
The IUPAC name of 1-(diazenylmethyl)cyclohexane-1-sulfinate (CID 174520479) is 1-(diazenylmethyl)cyclohexane-1-sulfinate.
What is the SMILES notation for 1-(diazenylmethyl)cyclohexane-1-sulfinate?
The canonical SMILES for 1-(diazenylmethyl)cyclohexane-1-sulfinate is [H]/N=N/CC1(S(=O)[O-])CCCCC1.
What is the InChIKey of 1-(diazenylmethyl)cyclohexane-1-sulfinate?
The InChIKey is XLKUYMLBPKQKCY-CMDGGOBGSA-M. The full InChI is InChI=1S/C7H14N2O2S/c8-9-6-7(12(10)11)4-2-1-3-5-7/h8H,1-6H2,(H,10,11)/p-1/b9-8+.
What are the key properties of 1-(diazenylmethyl)cyclohexane-1-sulfinate?
1-(diazenylmethyl)cyclohexane-1-sulfinate has a molecular weight of 189.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazenylmethyl)cyclohexane-1-sulfinate is sourced from PubChem (CID 174520479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).