sodium N-(3-methylpentyl)sulfamate

C6H14NNaO3S — CID 87410697

IUPACsodium N-(3-methylpentyl)sulfamate
SMILESCCC(C)CCNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H15NO3S.Na/c1-3-6(2)4-5-7-11(8,9)10;/h6-7H,3-5H2,1-2H3,(H,8,9,10);/q;+1/p-1
InChIKeyZZGVADDGTHMONX-UHFFFAOYSA-M
MW203.24 g/mol
LogP-2.52
Rot. Bonds5

About sodium N-(3-methylpentyl)sulfamate

sodium N-(3-methylpentyl)sulfamate (PubChem CID 87410697) has the molecular formula C6H14NNaO3S and a molecular weight of 203.24 g/mol. Its IUPAC name is sodium N-(3-methylpentyl)sulfamate.

Molecular Properties

Compound Namesodium N-(3-methylpentyl)sulfamate
PubChem CID87410697
Molecular FormulaC6H14NNaO3S
Molecular Weight203.24 g/mol
Exact Mass203.06
IUPAC Namesodium N-(3-methylpentyl)sulfamate
SMILESCCC(C)CCNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H15NO3S.Na/c1-3-6(2)4-5-7-11(8,9)10;/h6-7H,3-5H2,1-2H3,(H,8,9,10);/q;+1/p-1
InChIKeyZZGVADDGTHMONX-UHFFFAOYSA-M
XLogP-2.52
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
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 sodium N-(3-methylpentyl)sulfamate?
The IUPAC name of sodium N-(3-methylpentyl)sulfamate (CID 87410697) is sodium N-(3-methylpentyl)sulfamate.
What is the SMILES notation for sodium N-(3-methylpentyl)sulfamate?
The canonical SMILES for sodium N-(3-methylpentyl)sulfamate is CCC(C)CCNS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-(3-methylpentyl)sulfamate?
The InChIKey is ZZGVADDGTHMONX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO3S.Na/c1-3-6(2)4-5-7-11(8,9)10;/h6-7H,3-5H2,1-2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium N-(3-methylpentyl)sulfamate?
sodium N-(3-methylpentyl)sulfamate has a molecular weight of 203.24 g/mol, XLogP of -2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3-methylpentyl)sulfamate is sourced from PubChem (CID 87410697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).