(sulfonatoazaniumyl)cyclohexane

C6H13NO3S — CID 139063605

IUPAC(sulfonatoazaniumyl)cyclohexane
SMILESO=S(=O)([O-])[NH2+]C1CCCCC1
InChIInChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
InChIKeyHCAJEUSONLESMK-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.66
Rot. Bonds2

About (sulfonatoazaniumyl)cyclohexane

(sulfonatoazaniumyl)cyclohexane (PubChem CID 139063605) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is (sulfonatoazaniumyl)cyclohexane.

Molecular Properties

Compound Name(sulfonatoazaniumyl)cyclohexane
PubChem CID139063605
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name(sulfonatoazaniumyl)cyclohexane
SMILESO=S(=O)([O-])[NH2+]C1CCCCC1
InChIInChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
InChIKeyHCAJEUSONLESMK-UHFFFAOYSA-N
XLogP-0.66
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
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 (sulfonatoazaniumyl)cyclohexane?
The IUPAC name of (sulfonatoazaniumyl)cyclohexane (CID 139063605) is (sulfonatoazaniumyl)cyclohexane.
What is the SMILES notation for (sulfonatoazaniumyl)cyclohexane?
The canonical SMILES for (sulfonatoazaniumyl)cyclohexane is O=S(=O)([O-])[NH2+]C1CCCCC1.
What is the InChIKey of (sulfonatoazaniumyl)cyclohexane?
The InChIKey is HCAJEUSONLESMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10).
What are the key properties of (sulfonatoazaniumyl)cyclohexane?
(sulfonatoazaniumyl)cyclohexane has a molecular weight of 179.24 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (sulfonatoazaniumyl)cyclohexane is sourced from PubChem (CID 139063605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).