sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate

C8H18NNaO3S — CID 87409614

IUPACsodium N-(2,4,4-trimethylpentan-2-yl)sulfamate
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H19NO3S.Na/c1-7(2,3)6-8(4,5)9-13(10,11)12;/h9H,6H2,1-5H3,(H,10,11,12);/q;+1/p-1
InChIKeyCNPZOOZFSBZIOE-UHFFFAOYSA-M
MW231.29 g/mol
LogP-1.75
Rot. Bonds3

About sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate

sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate (PubChem CID 87409614) has the molecular formula C8H18NNaO3S and a molecular weight of 231.29 g/mol. Its IUPAC name is sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate.

Molecular Properties

Compound Namesodium N-(2,4,4-trimethylpentan-2-yl)sulfamate
PubChem CID87409614
Molecular FormulaC8H18NNaO3S
Molecular Weight231.29 g/mol
Exact Mass231.09
IUPAC Namesodium N-(2,4,4-trimethylpentan-2-yl)sulfamate
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H19NO3S.Na/c1-7(2,3)6-8(4,5)9-13(10,11)12;/h9H,6H2,1-5H3,(H,10,11,12);/q;+1/p-1
InChIKeyCNPZOOZFSBZIOE-UHFFFAOYSA-M
XLogP-1.75
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-1.75
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-(2,4,4-trimethylpentan-2-yl)sulfamate?
The IUPAC name of sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate (CID 87409614) is sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate.
What is the SMILES notation for sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate?
The canonical SMILES for sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate is CC(C)(C)CC(C)(C)NS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate?
The InChIKey is CNPZOOZFSBZIOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO3S.Na/c1-7(2,3)6-8(4,5)9-13(10,11)12;/h9H,6H2,1-5H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate?
sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate has a molecular weight of 231.29 g/mol, XLogP of -1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2,4,4-trimethylpentan-2-yl)sulfamate is sourced from PubChem (CID 87409614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).