calcium N-cyclohexylsulfamate

C6H12CaNO3S+ — CID 23616622

IUPACcalcium N-cyclohexylsulfamate
SMILESO=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/C6H13NO3S.Ca/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+2/p-1
InChIKeyZZNGSPLVNKKMAL-UHFFFAOYSA-M
MW218.31 g/mol
LogP-0.01
Rot. Bonds2

About calcium N-cyclohexylsulfamate

calcium N-cyclohexylsulfamate (PubChem CID 23616622) has the molecular formula C6H12CaNO3S+ and a molecular weight of 218.31 g/mol. Its IUPAC name is calcium N-cyclohexylsulfamate.

Molecular Properties

Compound Namecalcium N-cyclohexylsulfamate
PubChem CID23616622
Molecular FormulaC6H12CaNO3S+
Molecular Weight218.31 g/mol
Exact Mass218.02
IUPAC Namecalcium N-cyclohexylsulfamate
SMILESO=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/C6H13NO3S.Ca/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+2/p-1
InChIKeyZZNGSPLVNKKMAL-UHFFFAOYSA-M
XLogP-0.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 5-0.01
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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Related Compounds

calcium bis(N-cyclohexylsulfamate)
CID 8752
calcium;N-cyclohexylsulfamate;dihydrate
CID 23618481
magnesium bis(N-cyclohexylsulfamate)
CID 76970195
disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate
CID 101095767
N-cyclohexylsulfamate;triphenylsulfanium
CID 87267054
N-cyclohexylsulfamoyl iodide
CID 155625677
N-cycloheptylmethanesulfonamide
CID 3113423
cyclononylsulfamic acid
CID 67135870
carboxymethyl-(diaminomethylidene)-methylazanium;N-cyclohexylsulfamate
CID 142470323
calcium bis(N-(3-methylcyclopentyl)sulfamate)
CID 162097644
cyclohexylsulfamic acid;hydrochloride
CID 67875894
CID 68761393
CID 68761393

Frequently Asked Questions

What is the IUPAC name of calcium N-cyclohexylsulfamate?
The IUPAC name of calcium N-cyclohexylsulfamate (CID 23616622) is calcium N-cyclohexylsulfamate.
What is the SMILES notation for calcium N-cyclohexylsulfamate?
The canonical SMILES for calcium N-cyclohexylsulfamate is O=S(=O)([O-])NC1CCCCC1.[Ca+2].
What is the InChIKey of calcium N-cyclohexylsulfamate?
The InChIKey is ZZNGSPLVNKKMAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S.Ca/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+2/p-1.
What are the key properties of calcium N-cyclohexylsulfamate?
calcium N-cyclohexylsulfamate has a molecular weight of 218.31 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium N-cyclohexylsulfamate is sourced from PubChem (CID 23616622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).