calcium bis(N-cyclohexylsulfamate)

C12H24CaN2O6S2 — CID 8752

IUPACcalcium bis(N-cyclohexylsulfamate)
SMILESO=S(=O)([O-])NC1CCCCC1.O=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/2C6H13NO3S.Ca/c2*8-11(9,10)7-6-4-2-1-3-5-6;/h2*6-7H,1-5H2,(H,8,9,10);/q;;+2/p-2
InChIKeyUKLJMHXGZUJRTL-UHFFFAOYSA-L
MW396.54 g/mol
LogP0.36
Rot. Bonds4

About calcium bis(N-cyclohexylsulfamate)

calcium bis(N-cyclohexylsulfamate) (PubChem CID 8752) has the molecular formula C12H24CaN2O6S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is calcium bis(N-cyclohexylsulfamate).

Molecular Properties

Compound Namecalcium bis(N-cyclohexylsulfamate)
PubChem CID8752
Molecular FormulaC12H24CaN2O6S2
Molecular Weight396.54 g/mol
Exact Mass396.07
IUPAC Namecalcium bis(N-cyclohexylsulfamate)
SMILESO=S(=O)([O-])NC1CCCCC1.O=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/2C6H13NO3S.Ca/c2*8-11(9,10)7-6-4-2-1-3-5-6;/h2*6-7H,1-5H2,(H,8,9,10);/q;;+2/p-2
InChIKeyUKLJMHXGZUJRTL-UHFFFAOYSA-L
XLogP0.36
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium N-cyclohexylsulfamate
CID 23616622
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 bis(N-cyclohexylsulfamate)?
The IUPAC name of calcium bis(N-cyclohexylsulfamate) (CID 8752) is calcium bis(N-cyclohexylsulfamate).
What is the SMILES notation for calcium bis(N-cyclohexylsulfamate)?
The canonical SMILES for calcium bis(N-cyclohexylsulfamate) is O=S(=O)([O-])NC1CCCCC1.O=S(=O)([O-])NC1CCCCC1.[Ca+2].
What is the InChIKey of calcium bis(N-cyclohexylsulfamate)?
The InChIKey is UKLJMHXGZUJRTL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H13NO3S.Ca/c2*8-11(9,10)7-6-4-2-1-3-5-6;/h2*6-7H,1-5H2,(H,8,9,10);/q;;+2/p-2.
What are the key properties of calcium bis(N-cyclohexylsulfamate)?
calcium bis(N-cyclohexylsulfamate) has a molecular weight of 396.54 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(N-cyclohexylsulfamate) is sourced from PubChem (CID 8752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).