sodium N-(2-propan-2-ylcyclohexyl)sulfamate

C9H18NNaO3S — CID 23663564

IUPACsodium N-(2-propan-2-ylcyclohexyl)sulfamate
SMILESCC(C)C1CCCCC1NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H19NO3S.Na/c1-7(2)8-5-3-4-6-9(8)10-14(11,12)13;/h7-10H,3-6H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyBEGVEASYWQXGKS-UHFFFAOYSA-M
MW243.30 g/mol
LogP-1.75
Rot. Bonds3

About sodium N-(2-propan-2-ylcyclohexyl)sulfamate

sodium N-(2-propan-2-ylcyclohexyl)sulfamate (PubChem CID 23663564) has the molecular formula C9H18NNaO3S and a molecular weight of 243.30 g/mol. Its IUPAC name is sodium N-(2-propan-2-ylcyclohexyl)sulfamate.

Molecular Properties

Compound Namesodium N-(2-propan-2-ylcyclohexyl)sulfamate
PubChem CID23663564
Molecular FormulaC9H18NNaO3S
Molecular Weight243.30 g/mol
Exact Mass243.09
IUPAC Namesodium N-(2-propan-2-ylcyclohexyl)sulfamate
SMILESCC(C)C1CCCCC1NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H19NO3S.Na/c1-7(2)8-5-3-4-6-9(8)10-14(11,12)13;/h7-10H,3-6H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyBEGVEASYWQXGKS-UHFFFAOYSA-M
XLogP-1.75
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
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-propan-2-ylcyclohexyl)sulfamate?
The IUPAC name of sodium N-(2-propan-2-ylcyclohexyl)sulfamate (CID 23663564) is sodium N-(2-propan-2-ylcyclohexyl)sulfamate.
What is the SMILES notation for sodium N-(2-propan-2-ylcyclohexyl)sulfamate?
The canonical SMILES for sodium N-(2-propan-2-ylcyclohexyl)sulfamate is CC(C)C1CCCCC1NS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-(2-propan-2-ylcyclohexyl)sulfamate?
The InChIKey is BEGVEASYWQXGKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO3S.Na/c1-7(2)8-5-3-4-6-9(8)10-14(11,12)13;/h7-10H,3-6H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium N-(2-propan-2-ylcyclohexyl)sulfamate?
sodium N-(2-propan-2-ylcyclohexyl)sulfamate has a molecular weight of 243.30 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-propan-2-ylcyclohexyl)sulfamate is sourced from PubChem (CID 23663564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).