sodium N-octylsulfamate

C8H18NNaO3S — CID 24796783

IUPACsodium N-octylsulfamate
SMILESCCCCCCCCNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H19NO3S.Na/c1-2-3-4-5-6-7-8-9-13(10,11)12;/h9H,2-8H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyHMFXTXHDHOPCRJ-UHFFFAOYSA-M
MW231.29 g/mol
LogP-1.60
Rot. Bonds8

About sodium N-octylsulfamate

sodium N-octylsulfamate (PubChem CID 24796783) has the molecular formula C8H18NNaO3S and a molecular weight of 231.29 g/mol. Its IUPAC name is sodium N-octylsulfamate.

Molecular Properties

Compound Namesodium N-octylsulfamate
PubChem CID24796783
Molecular FormulaC8H18NNaO3S
Molecular Weight231.29 g/mol
Exact Mass231.09
IUPAC Namesodium N-octylsulfamate
SMILESCCCCCCCCNS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H19NO3S.Na/c1-2-3-4-5-6-7-8-9-13(10,11)12;/h9H,2-8H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyHMFXTXHDHOPCRJ-UHFFFAOYSA-M
XLogP-1.60
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-1.60
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-octylsulfamate?
The IUPAC name of sodium N-octylsulfamate (CID 24796783) is sodium N-octylsulfamate.
What is the SMILES notation for sodium N-octylsulfamate?
The canonical SMILES for sodium N-octylsulfamate is CCCCCCCCNS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-octylsulfamate?
The InChIKey is HMFXTXHDHOPCRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO3S.Na/c1-2-3-4-5-6-7-8-9-13(10,11)12;/h9H,2-8H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium N-octylsulfamate?
sodium N-octylsulfamate has a molecular weight of 231.29 g/mol, XLogP of -1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-octylsulfamate is sourced from PubChem (CID 24796783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).