lithium N-(3,3-difluorocyclohexyl)sulfamate

C6H10F2LiNO3S — CID 162505236

IUPAClithium N-(3,3-difluorocyclohexyl)sulfamate
SMILESO=S(=O)([O-])NC1CCCC(F)(F)C1.[Li+]
InChIInChI=1S/C6H11F2NO3S.Li/c7-6(8)3-1-2-5(4-6)9-13(10,11)12;/h5,9H,1-4H2,(H,10,11,12);/q;+1/p-1
InChIKeyMCHRNYGNMBUJLX-UHFFFAOYSA-M
MW221.15 g/mol
LogP-2.38
Rot. Bonds2

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

lithium N-(3,3-difluorocyclohexyl)sulfamate (PubChem CID 162505236) has the molecular formula C6H10F2LiNO3S and a molecular weight of 221.15 g/mol. Its IUPAC name is lithium N-(3,3-difluorocyclohexyl)sulfamate.

Molecular Properties

Compound Namelithium N-(3,3-difluorocyclohexyl)sulfamate
PubChem CID162505236
Molecular FormulaC6H10F2LiNO3S
Molecular Weight221.15 g/mol
Exact Mass221.05
IUPAC Namelithium N-(3,3-difluorocyclohexyl)sulfamate
SMILESO=S(=O)([O-])NC1CCCC(F)(F)C1.[Li+]
InChIInChI=1S/C6H11F2NO3S.Li/c7-6(8)3-1-2-5(4-6)9-13(10,11)12;/h5,9H,1-4H2,(H,10,11,12);/q;+1/p-1
InChIKeyMCHRNYGNMBUJLX-UHFFFAOYSA-M
XLogP-2.38
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 5-2.38
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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Related Compounds

Cyclohexylsulfamate
CID 3372845
CID 139063605
CID 139063605
N-Cyclohexyltrifluoromethanesulfonamide
CID 14965464
N-(4,4-difluorocyclohexyl)methanesulfonamide
CID 57747898
Lithium cyclohexylsulfamate
CID 59248316
Cyclohexylsulfamoyl fluoride
CID 53819693
lithium N-(2,2-difluorocyclopentyl)sulfamate
CID 156663484
lithium N-(3,3-difluorocyclopentyl)sulfamate
CID 156663501
(4,4-Difluorocyclohexyl)sulfamic acid
CID 158860873
lithium N-(2,2-difluorocyclohexyl)sulfamate
CID 162505233
(2,2-Difluorocyclohexyl)sulfamic acid
CID 162505234
(3,3-Difluorocyclohexyl)sulfamic acid
CID 162505237

Frequently Asked Questions

What is the IUPAC name of lithium N-(3,3-difluorocyclohexyl)sulfamate?
The IUPAC name of lithium N-(3,3-difluorocyclohexyl)sulfamate (CID 162505236) is lithium N-(3,3-difluorocyclohexyl)sulfamate.
What is the SMILES notation for lithium N-(3,3-difluorocyclohexyl)sulfamate?
The canonical SMILES for lithium N-(3,3-difluorocyclohexyl)sulfamate is O=S(=O)([O-])NC1CCCC(F)(F)C1.[Li+].
What is the InChIKey of lithium N-(3,3-difluorocyclohexyl)sulfamate?
The InChIKey is MCHRNYGNMBUJLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11F2NO3S.Li/c7-6(8)3-1-2-5(4-6)9-13(10,11)12;/h5,9H,1-4H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of lithium N-(3,3-difluorocyclohexyl)sulfamate?
lithium N-(3,3-difluorocyclohexyl)sulfamate has a molecular weight of 221.15 g/mol, XLogP of -2.38, 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-difluorocyclohexyl)sulfamate is sourced from PubChem (CID 162505236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).