lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate

C8H14F2LiNO3S — CID 156663454

IUPAClithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate
SMILESCN(CC1CCCC(F)(F)C1)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C8H15F2NO3S.Li/c1-11(15(12,13)14)6-7-3-2-4-8(9,10)5-7;/h7H,2-6H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyIEYTUWJEFFBZIF-UHFFFAOYSA-M
MW249.21 g/mol
LogP-1.79
Rot. Bonds3

About lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate

lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate (PubChem CID 156663454) has the molecular formula C8H14F2LiNO3S and a molecular weight of 249.21 g/mol. Its IUPAC name is lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate.

Molecular Properties

Compound Namelithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate
PubChem CID156663454
Molecular FormulaC8H14F2LiNO3S
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Namelithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate
SMILESCN(CC1CCCC(F)(F)C1)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C8H15F2NO3S.Li/c1-11(15(12,13)14)6-7-3-2-4-8(9,10)5-7;/h7H,2-6H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyIEYTUWJEFFBZIF-UHFFFAOYSA-M
XLogP-1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
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 lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate?
The IUPAC name of lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate (CID 156663454) is lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate.
What is the SMILES notation for lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate?
The canonical SMILES for lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate is CN(CC1CCCC(F)(F)C1)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate?
The InChIKey is IEYTUWJEFFBZIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15F2NO3S.Li/c1-11(15(12,13)14)6-7-3-2-4-8(9,10)5-7;/h7H,2-6H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate?
lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate has a molecular weight of 249.21 g/mol, XLogP of -1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[(3,3-difluorocyclohexyl)methyl]-N-methylsulfamate is sourced from PubChem (CID 156663454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).