sodium N-(5-methylhexan-2-yl)sulfamate

C7H16NNaO3S — CID 174221612

IUPACsodium N-(5-methylhexan-2-yl)sulfamate
SMILESCC(C)CCC(C)NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H17NO3S.Na/c1-6(2)4-5-7(3)8-12(9,10)11;/h6-8H,4-5H2,1-3H3,(H,9,10,11);/q;+1/p-1
InChIKeyLLYJJSVEVCRAKG-UHFFFAOYSA-M
MW217.27 g/mol
LogP-2.14
Rot. Bonds5

About sodium N-(5-methylhexan-2-yl)sulfamate

sodium N-(5-methylhexan-2-yl)sulfamate (PubChem CID 174221612) has the molecular formula C7H16NNaO3S and a molecular weight of 217.27 g/mol. Its IUPAC name is sodium N-(5-methylhexan-2-yl)sulfamate.

Molecular Properties

Compound Namesodium N-(5-methylhexan-2-yl)sulfamate
PubChem CID174221612
Molecular FormulaC7H16NNaO3S
Molecular Weight217.27 g/mol
Exact Mass217.07
IUPAC Namesodium N-(5-methylhexan-2-yl)sulfamate
SMILESCC(C)CCC(C)NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H17NO3S.Na/c1-6(2)4-5-7(3)8-12(9,10)11;/h6-8H,4-5H2,1-3H3,(H,9,10,11);/q;+1/p-1
InChIKeyLLYJJSVEVCRAKG-UHFFFAOYSA-M
XLogP-2.14
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-2.14
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-(5-methylhexan-2-yl)sulfamate?
The IUPAC name of sodium N-(5-methylhexan-2-yl)sulfamate (CID 174221612) is sodium N-(5-methylhexan-2-yl)sulfamate.
What is the SMILES notation for sodium N-(5-methylhexan-2-yl)sulfamate?
The canonical SMILES for sodium N-(5-methylhexan-2-yl)sulfamate is CC(C)CCC(C)NS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-(5-methylhexan-2-yl)sulfamate?
The InChIKey is LLYJJSVEVCRAKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO3S.Na/c1-6(2)4-5-7(3)8-12(9,10)11;/h6-8H,4-5H2,1-3H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium N-(5-methylhexan-2-yl)sulfamate?
sodium N-(5-methylhexan-2-yl)sulfamate has a molecular weight of 217.27 g/mol, XLogP of -2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(5-methylhexan-2-yl)sulfamate is sourced from PubChem (CID 174221612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).