lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate

C7H12F2LiNO3S — CID 156663449

IUPAClithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate
SMILESCN(CC1CCCC1(F)F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H13F2NO3S.Li/c1-10(14(11,12)13)5-6-3-2-4-7(6,8)9;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyKVGXMJRKEHTRHC-UHFFFAOYSA-M
MW235.18 g/mol
LogP-2.18
Rot. Bonds3

About lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate

lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate (PubChem CID 156663449) has the molecular formula C7H12F2LiNO3S and a molecular weight of 235.18 g/mol. Its IUPAC name is lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate.

Molecular Properties

Compound Namelithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate
PubChem CID156663449
Molecular FormulaC7H12F2LiNO3S
Molecular Weight235.18 g/mol
Exact Mass235.07
IUPAC Namelithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate
SMILESCN(CC1CCCC1(F)F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H13F2NO3S.Li/c1-10(14(11,12)13)5-6-3-2-4-7(6,8)9;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyKVGXMJRKEHTRHC-UHFFFAOYSA-M
XLogP-2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-2.18
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-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate?
The IUPAC name of lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate (CID 156663449) is lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate.
What is the SMILES notation for lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate?
The canonical SMILES for lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate is CN(CC1CCCC1(F)F)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate?
The InChIKey is KVGXMJRKEHTRHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13F2NO3S.Li/c1-10(14(11,12)13)5-6-3-2-4-7(6,8)9;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate?
lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate has a molecular weight of 235.18 g/mol, XLogP of -2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[(2,2-difluorocyclopentyl)methyl]-N-methylsulfamate is sourced from PubChem (CID 156663449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).