potassium N-(3,3-dimethylbutyl)sulfamate

C6H14KNO3S — CID 87410607

IUPACpotassium N-(3,3-dimethylbutyl)sulfamate
SMILESCC(C)(C)CCNS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H15NO3S.K/c1-6(2,3)4-5-7-11(8,9)10;/h7H,4-5H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyHEMRLFMGUNHUSQ-UHFFFAOYSA-M
MW219.35 g/mol
LogP-2.52
Rot. Bonds3

About potassium N-(3,3-dimethylbutyl)sulfamate

potassium N-(3,3-dimethylbutyl)sulfamate (PubChem CID 87410607) has the molecular formula C6H14KNO3S and a molecular weight of 219.35 g/mol. Its IUPAC name is potassium N-(3,3-dimethylbutyl)sulfamate.

Molecular Properties

Compound Namepotassium N-(3,3-dimethylbutyl)sulfamate
PubChem CID87410607
Molecular FormulaC6H14KNO3S
Molecular Weight219.35 g/mol
Exact Mass219.03
IUPAC Namepotassium N-(3,3-dimethylbutyl)sulfamate
SMILESCC(C)(C)CCNS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H15NO3S.K/c1-6(2,3)4-5-7-11(8,9)10;/h7H,4-5H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyHEMRLFMGUNHUSQ-UHFFFAOYSA-M
XLogP-2.52
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 5-2.52
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 potassium N-(3,3-dimethylbutyl)sulfamate?
The IUPAC name of potassium N-(3,3-dimethylbutyl)sulfamate (CID 87410607) is potassium N-(3,3-dimethylbutyl)sulfamate.
What is the SMILES notation for potassium N-(3,3-dimethylbutyl)sulfamate?
The canonical SMILES for potassium N-(3,3-dimethylbutyl)sulfamate is CC(C)(C)CCNS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium N-(3,3-dimethylbutyl)sulfamate?
The InChIKey is HEMRLFMGUNHUSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO3S.K/c1-6(2,3)4-5-7-11(8,9)10;/h7H,4-5H2,1-3H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium N-(3,3-dimethylbutyl)sulfamate?
potassium N-(3,3-dimethylbutyl)sulfamate has a molecular weight of 219.35 g/mol, XLogP of -2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(3,3-dimethylbutyl)sulfamate is sourced from PubChem (CID 87410607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).