lithium N-(3,3-difluorocyclopentyl)sulfamate

C5H8F2LiNO3S — CID 156663501

IUPAClithium N-(3,3-difluorocyclopentyl)sulfamate
SMILESO=S(=O)([O-])NC1CCC(F)(F)C1.[Li+]
InChIInChI=1S/C5H9F2NO3S.Li/c6-5(7)2-1-4(3-5)8-12(9,10)11;/h4,8H,1-3H2,(H,9,10,11);/q;+1/p-1
InChIKeyATIHBQMMWVQKJV-UHFFFAOYSA-M
MW207.13 g/mol
LogP-2.77
Rot. Bonds2

About lithium N-(3,3-difluorocyclopentyl)sulfamate

lithium N-(3,3-difluorocyclopentyl)sulfamate (PubChem CID 156663501) has the molecular formula C5H8F2LiNO3S and a molecular weight of 207.13 g/mol. Its IUPAC name is lithium N-(3,3-difluorocyclopentyl)sulfamate.

Molecular Properties

Compound Namelithium N-(3,3-difluorocyclopentyl)sulfamate
PubChem CID156663501
Molecular FormulaC5H8F2LiNO3S
Molecular Weight207.13 g/mol
Exact Mass207.04
IUPAC Namelithium N-(3,3-difluorocyclopentyl)sulfamate
SMILESO=S(=O)([O-])NC1CCC(F)(F)C1.[Li+]
InChIInChI=1S/C5H9F2NO3S.Li/c6-5(7)2-1-4(3-5)8-12(9,10)11;/h4,8H,1-3H2,(H,9,10,11);/q;+1/p-1
InChIKeyATIHBQMMWVQKJV-UHFFFAOYSA-M
XLogP-2.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 5-2.77
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 lithium N-(3,3-difluorocyclopentyl)sulfamate?
The IUPAC name of lithium N-(3,3-difluorocyclopentyl)sulfamate (CID 156663501) is lithium N-(3,3-difluorocyclopentyl)sulfamate.
What is the SMILES notation for lithium N-(3,3-difluorocyclopentyl)sulfamate?
The canonical SMILES for lithium N-(3,3-difluorocyclopentyl)sulfamate is O=S(=O)([O-])NC1CCC(F)(F)C1.[Li+].
What is the InChIKey of lithium N-(3,3-difluorocyclopentyl)sulfamate?
The InChIKey is ATIHBQMMWVQKJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9F2NO3S.Li/c6-5(7)2-1-4(3-5)8-12(9,10)11;/h4,8H,1-3H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of lithium N-(3,3-difluorocyclopentyl)sulfamate?
lithium N-(3,3-difluorocyclopentyl)sulfamate has a molecular weight of 207.13 g/mol, XLogP of -2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-(3,3-difluorocyclopentyl)sulfamate is sourced from PubChem (CID 156663501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).