calcium;N-cyclohexylsulfamate;dihydrate

C6H16CaNO5S+ — CID 23618481

IUPACcalcium;N-cyclohexylsulfamate;dihydrate
SMILESO.O.O=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/C6H13NO3S.Ca.2H2O/c8-11(9,10)7-6-4-2-1-3-5-6;;;/h6-7H,1-5H2,(H,8,9,10);;2*1H2/q;+2;;/p-1
InChIKeyRWYSWEKLIIALRB-UHFFFAOYSA-M
MW254.34 g/mol
LogP-1.66
Rot. Bonds2

About calcium;N-cyclohexylsulfamate;dihydrate

calcium;N-cyclohexylsulfamate;dihydrate (PubChem CID 23618481) has the molecular formula C6H16CaNO5S+ and a molecular weight of 254.34 g/mol. Its IUPAC name is calcium;N-cyclohexylsulfamate;dihydrate.

Molecular Properties

Compound Namecalcium;N-cyclohexylsulfamate;dihydrate
PubChem CID23618481
Molecular FormulaC6H16CaNO5S+
Molecular Weight254.34 g/mol
Exact Mass254.04
IUPAC Namecalcium;N-cyclohexylsulfamate;dihydrate
SMILESO.O.O=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/C6H13NO3S.Ca.2H2O/c8-11(9,10)7-6-4-2-1-3-5-6;;;/h6-7H,1-5H2,(H,8,9,10);;2*1H2/q;+2;;/p-1
InChIKeyRWYSWEKLIIALRB-UHFFFAOYSA-M
XLogP-1.66
TPSA132.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 5-1.66
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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Frequently Asked Questions

What is the IUPAC name of calcium;N-cyclohexylsulfamate;dihydrate?
The IUPAC name of calcium;N-cyclohexylsulfamate;dihydrate (CID 23618481) is calcium;N-cyclohexylsulfamate;dihydrate.
What is the SMILES notation for calcium;N-cyclohexylsulfamate;dihydrate?
The canonical SMILES for calcium;N-cyclohexylsulfamate;dihydrate is O.O.O=S(=O)([O-])NC1CCCCC1.[Ca+2].
What is the InChIKey of calcium;N-cyclohexylsulfamate;dihydrate?
The InChIKey is RWYSWEKLIIALRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S.Ca.2H2O/c8-11(9,10)7-6-4-2-1-3-5-6;;;/h6-7H,1-5H2,(H,8,9,10);;2*1H2/q;+2;;/p-1.
What are the key properties of calcium;N-cyclohexylsulfamate;dihydrate?
calcium;N-cyclohexylsulfamate;dihydrate has a molecular weight of 254.34 g/mol, XLogP of -1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N-cyclohexylsulfamate;dihydrate is sourced from PubChem (CID 23618481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).