3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate

C11H23NO4S — CID 134994115

IUPAC3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate
SMILESC[N+](C)(OCCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C11H23NO4S/c1-12(2,11-7-4-3-5-8-11)16-9-6-10-17(13,14)15/h11H,3-10H2,1-2H3
InChIKeyUTRHZBSBKPBUOM-UHFFFAOYSA-N
MW265.37 g/mol
LogP1.26
Rot. Bonds6

About 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate

3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate (PubChem CID 134994115) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate
PubChem CID134994115
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate
SMILESC[N+](C)(OCCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C11H23NO4S/c1-12(2,11-7-4-3-5-8-11)16-9-6-10-17(13,14)15/h11H,3-10H2,1-2H3
InChIKeyUTRHZBSBKPBUOM-UHFFFAOYSA-N
XLogP1.26
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate?
The IUPAC name of 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate (CID 134994115) is 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate.
What is the SMILES notation for 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate?
The canonical SMILES for 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate is C[N+](C)(OCCCS(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate?
The InChIKey is UTRHZBSBKPBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-12(2,11-7-4-3-5-8-11)16-9-6-10-17(13,14)15/h11H,3-10H2,1-2H3.
What are the key properties of 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate?
3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate has a molecular weight of 265.37 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(dimethyl)azaniumyl]oxypropane-1-sulfonate is sourced from PubChem (CID 134994115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).