1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate

C9H15N2O4S2- — CID 174418062

IUPAC1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate
SMILESCCS(=O)(=O)C(=[N+]=[N-])C1(S(=O)[O-])CCCCC1
InChIInChI=1S/C9H16N2O4S2/c1-2-17(14,15)8(11-10)9(16(12)13)6-4-3-5-7-9/h2-7H2,1H3,(H,12,13)/p-1
InChIKeyZHTWUABYIJSRCJ-UHFFFAOYSA-M
MW279.36 g/mol
LogP0.63
Rot. Bonds3

About 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate

1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate (PubChem CID 174418062) has the molecular formula C9H15N2O4S2- and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate.

Molecular Properties

Compound Name1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate
PubChem CID174418062
Molecular FormulaC9H15N2O4S2-
Molecular Weight279.36 g/mol
Exact Mass279.05
IUPAC Name1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate
SMILESCCS(=O)(=O)C(=[N+]=[N-])C1(S(=O)[O-])CCCCC1
InChIInChI=1S/C9H16N2O4S2/c1-2-17(14,15)8(11-10)9(16(12)13)6-4-3-5-7-9/h2-7H2,1H3,(H,12,13)/p-1
InChIKeyZHTWUABYIJSRCJ-UHFFFAOYSA-M
XLogP0.63
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate?
The IUPAC name of 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate (CID 174418062) is 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate.
What is the SMILES notation for 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate?
The canonical SMILES for 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate is CCS(=O)(=O)C(=[N+]=[N-])C1(S(=O)[O-])CCCCC1.
What is the InChIKey of 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate?
The InChIKey is ZHTWUABYIJSRCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N2O4S2/c1-2-17(14,15)8(11-10)9(16(12)13)6-4-3-5-7-9/h2-7H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate?
1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate has a molecular weight of 279.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate is sourced from PubChem (CID 174418062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).