lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate

C7H12F2LiNO3S — CID 156663422

IUPAClithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate
SMILESCN(C1CCC(F)(F)CC1)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H13F2NO3S.Li/c1-10(14(11,12)13)6-2-4-7(8,9)5-3-6;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyIEXGMNAKMFHGQD-UHFFFAOYSA-M
MW235.18 g/mol
LogP-2.04
Rot. Bonds2

About lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate

lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate (PubChem CID 156663422) has the molecular formula C7H12F2LiNO3S and a molecular weight of 235.18 g/mol. Its IUPAC name is lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate.

Molecular Properties

Compound Namelithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate
PubChem CID156663422
Molecular FormulaC7H12F2LiNO3S
Molecular Weight235.18 g/mol
Exact Mass235.07
IUPAC Namelithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate
SMILESCN(C1CCC(F)(F)CC1)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H13F2NO3S.Li/c1-10(14(11,12)13)6-2-4-7(8,9)5-3-6;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyIEXGMNAKMFHGQD-UHFFFAOYSA-M
XLogP-2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate?
The IUPAC name of lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate (CID 156663422) is lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate.
What is the SMILES notation for lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate?
The canonical SMILES for lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate is CN(C1CCC(F)(F)CC1)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate?
The InChIKey is IEXGMNAKMFHGQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13F2NO3S.Li/c1-10(14(11,12)13)6-2-4-7(8,9)5-3-6;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate?
lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate has a molecular weight of 235.18 g/mol, XLogP of -2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-(4,4-difluorocyclohexyl)-N-methylsulfamate is sourced from PubChem (CID 156663422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).