azanium cyclohexyl sulfate

C6H15NO4S — CID 141164557

IUPACazanium cyclohexyl sulfate
SMILESO=S(=O)([O-])OC1CCCCC1.[NH4+]
InChIInChI=1S/C6H12O4S.H3N/c7-11(8,9)10-6-4-2-1-3-5-6;/h6H,1-5H2,(H,7,8,9);1H3
InChIKeyBJLMWEZQIOVNEG-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.17
Rot. Bonds2

About azanium cyclohexyl sulfate

azanium cyclohexyl sulfate (PubChem CID 141164557) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is azanium cyclohexyl sulfate.

Molecular Properties

Compound Nameazanium cyclohexyl sulfate
PubChem CID141164557
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Nameazanium cyclohexyl sulfate
SMILESO=S(=O)([O-])OC1CCCCC1.[NH4+]
InChIInChI=1S/C6H12O4S.H3N/c7-11(8,9)10-6-4-2-1-3-5-6;/h6H,1-5H2,(H,7,8,9);1H3
InChIKeyBJLMWEZQIOVNEG-UHFFFAOYSA-N
XLogP1.17
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

magnesium;cyclohexyl sulfamate;dihydrate
CID 20975864
dicyclobutyl sulfate
CID 87280468
cyclohexyloxysulfonyl(methylsulfonyl)azanide
CID 140797860
dicyclobutyl methanedisulfonate
CID 89440421
cyclooctyl benzenesulfonate
CID 89439910
[(3R)-1,1-dioxothiolan-3-yl] sulfate
CID 7058872
bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate
CID 122600071
CID 172763471
CID 172763471
cyclopentyl 2,2-dimethylpropane-1-sulfonate
CID 174663479
cyclohexyl propoxymethanesulfonate
CID 155066558
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate
CID 140941085

Frequently Asked Questions

What is the IUPAC name of azanium cyclohexyl sulfate?
The IUPAC name of azanium cyclohexyl sulfate (CID 141164557) is azanium cyclohexyl sulfate.
What is the SMILES notation for azanium cyclohexyl sulfate?
The canonical SMILES for azanium cyclohexyl sulfate is O=S(=O)([O-])OC1CCCCC1.[NH4+].
What is the InChIKey of azanium cyclohexyl sulfate?
The InChIKey is BJLMWEZQIOVNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S.H3N/c7-11(8,9)10-6-4-2-1-3-5-6;/h6H,1-5H2,(H,7,8,9);1H3.
What are the key properties of azanium cyclohexyl sulfate?
azanium cyclohexyl sulfate has a molecular weight of 197.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium cyclohexyl sulfate is sourced from PubChem (CID 141164557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).