(Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate

C10H19NO3S — CID 23271504

IUPAC(Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C=C\C[NH2+]C1CCCCC1
InChIInChI=1S/C10H19NO3S/c12-15(13,14)9-5-4-8-11-10-6-2-1-3-7-10/h4-5,10-11H,1-3,6-9H2,(H,12,13,14)/b5-4-
InChIKeyPPQLILOUROPIIE-PLNGDYQASA-N
MW233.33 g/mol
LogP-0.02
Rot. Bonds5

About (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate

(Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate (PubChem CID 23271504) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate.

Molecular Properties

Compound Name(Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate
PubChem CID23271504
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C=C\C[NH2+]C1CCCCC1
InChIInChI=1S/C10H19NO3S/c12-15(13,14)9-5-4-8-11-10-6-2-1-3-7-10/h4-5,10-11H,1-3,6-9H2,(H,12,13,14)/b5-4-
InChIKeyPPQLILOUROPIIE-PLNGDYQASA-N
XLogP-0.02
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate?
The IUPAC name of (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate (CID 23271504) is (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate.
What is the SMILES notation for (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate?
The canonical SMILES for (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate is O=S(=O)([O-])C/C=C\C[NH2+]C1CCCCC1.
What is the InChIKey of (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate?
The InChIKey is PPQLILOUROPIIE-PLNGDYQASA-N. The full InChI is InChI=1S/C10H19NO3S/c12-15(13,14)9-5-4-8-11-10-6-2-1-3-7-10/h4-5,10-11H,1-3,6-9H2,(H,12,13,14)/b5-4-.
What are the key properties of (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate?
(Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate has a molecular weight of 233.33 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate is sourced from PubChem (CID 23271504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).