sodium N-pentylsulfamate

C5H12NNaO3S — CID 87069200

IUPACsodium N-pentylsulfamate
SMILESCCCCCNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-2-3-4-5-6-10(7,8)9;/h6H,2-5H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyFRIYDLHIMXICCE-UHFFFAOYSA-M
MW189.21 g/mol
LogP-2.77
Rot. Bonds5

About sodium N-pentylsulfamate

sodium N-pentylsulfamate (PubChem CID 87069200) has the molecular formula C5H12NNaO3S and a molecular weight of 189.21 g/mol. Its IUPAC name is sodium N-pentylsulfamate.

Molecular Properties

Compound Namesodium N-pentylsulfamate
PubChem CID87069200
Molecular FormulaC5H12NNaO3S
Molecular Weight189.21 g/mol
Exact Mass189.04
IUPAC Namesodium N-pentylsulfamate
SMILESCCCCCNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-2-3-4-5-6-10(7,8)9;/h6H,2-5H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyFRIYDLHIMXICCE-UHFFFAOYSA-M
XLogP-2.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-pentylsulfamate?
The IUPAC name of sodium N-pentylsulfamate (CID 87069200) is sodium N-pentylsulfamate.
What is the SMILES notation for sodium N-pentylsulfamate?
The canonical SMILES for sodium N-pentylsulfamate is CCCCCNS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-pentylsulfamate?
The InChIKey is FRIYDLHIMXICCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO3S.Na/c1-2-3-4-5-6-10(7,8)9;/h6H,2-5H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium N-pentylsulfamate?
sodium N-pentylsulfamate has a molecular weight of 189.21 g/mol, XLogP of -2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-pentylsulfamate is sourced from PubChem (CID 87069200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).