sodium N-(2-methylbutan-2-yl)sulfamate

C5H12NNaO3S — CID 174221395

IUPACsodium N-(2-methylbutan-2-yl)sulfamate
SMILESCCC(C)(C)NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-4-5(2,3)6-10(7,8)9;/h6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyUUFIBAHDUZHLQO-UHFFFAOYSA-M
MW189.21 g/mol
LogP-2.77
Rot. Bonds3

About sodium N-(2-methylbutan-2-yl)sulfamate

sodium N-(2-methylbutan-2-yl)sulfamate (PubChem CID 174221395) has the molecular formula C5H12NNaO3S and a molecular weight of 189.21 g/mol. Its IUPAC name is sodium N-(2-methylbutan-2-yl)sulfamate.

Molecular Properties

Compound Namesodium N-(2-methylbutan-2-yl)sulfamate
PubChem CID174221395
Molecular FormulaC5H12NNaO3S
Molecular Weight189.21 g/mol
Exact Mass189.04
IUPAC Namesodium N-(2-methylbutan-2-yl)sulfamate
SMILESCCC(C)(C)NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-4-5(2,3)6-10(7,8)9;/h6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyUUFIBAHDUZHLQO-UHFFFAOYSA-M
XLogP-2.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.77
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-methylbutan-2-yl)sulfamate?
The IUPAC name of sodium N-(2-methylbutan-2-yl)sulfamate (CID 174221395) is sodium N-(2-methylbutan-2-yl)sulfamate.
What is the SMILES notation for sodium N-(2-methylbutan-2-yl)sulfamate?
The canonical SMILES for sodium N-(2-methylbutan-2-yl)sulfamate is CCC(C)(C)NS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-(2-methylbutan-2-yl)sulfamate?
The InChIKey is UUFIBAHDUZHLQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO3S.Na/c1-4-5(2,3)6-10(7,8)9;/h6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium N-(2-methylbutan-2-yl)sulfamate?
sodium N-(2-methylbutan-2-yl)sulfamate has a molecular weight of 189.21 g/mol, XLogP of -2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-methylbutan-2-yl)sulfamate is sourced from PubChem (CID 174221395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).