sodium N-(2-methylpropyl)sulfamate

C4H10NNaO3S — CID 23722806

IUPACsodium N-(2-methylpropyl)sulfamate
SMILESCC(C)CNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H11NO3S.Na/c1-4(2)3-5-9(6,7)8;/h4-5H,3H2,1-2H3,(H,6,7,8);/q;+1/p-1
InChIKeyMXYSKCJRXZRAQQ-UHFFFAOYSA-M
MW175.18 g/mol
LogP-3.30
Rot. Bonds3

About sodium N-(2-methylpropyl)sulfamate

sodium N-(2-methylpropyl)sulfamate (PubChem CID 23722806) has the molecular formula C4H10NNaO3S and a molecular weight of 175.18 g/mol. Its IUPAC name is sodium N-(2-methylpropyl)sulfamate.

Molecular Properties

Compound Namesodium N-(2-methylpropyl)sulfamate
PubChem CID23722806
Molecular FormulaC4H10NNaO3S
Molecular Weight175.18 g/mol
Exact Mass175.03
IUPAC Namesodium N-(2-methylpropyl)sulfamate
SMILESCC(C)CNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H11NO3S.Na/c1-4(2)3-5-9(6,7)8;/h4-5H,3H2,1-2H3,(H,6,7,8);/q;+1/p-1
InChIKeyMXYSKCJRXZRAQQ-UHFFFAOYSA-M
XLogP-3.30
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-3.30
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-methylpropyl)sulfamate?
The IUPAC name of sodium N-(2-methylpropyl)sulfamate (CID 23722806) is sodium N-(2-methylpropyl)sulfamate.
What is the SMILES notation for sodium N-(2-methylpropyl)sulfamate?
The canonical SMILES for sodium N-(2-methylpropyl)sulfamate is CC(C)CNS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-(2-methylpropyl)sulfamate?
The InChIKey is MXYSKCJRXZRAQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11NO3S.Na/c1-4(2)3-5-9(6,7)8;/h4-5H,3H2,1-2H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium N-(2-methylpropyl)sulfamate?
sodium N-(2-methylpropyl)sulfamate has a molecular weight of 175.18 g/mol, XLogP of -3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-methylpropyl)sulfamate is sourced from PubChem (CID 23722806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).