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

C7H12F2LiNO3S — CID 156663491

IUPAClithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate
SMILESO=S(=O)([O-])NCC1CCCC(F)(F)C1.[Li+]
InChIInChI=1S/C7H13F2NO3S.Li/c8-7(9)3-1-2-6(4-7)5-10-14(11,12)13;/h6,10H,1-5H2,(H,11,12,13);/q;+1/p-1
InChIKeyYGNXUJYCKZDNHK-UHFFFAOYSA-M
MW235.18 g/mol
LogP-2.13
Rot. Bonds3

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

lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate (PubChem CID 156663491) has the molecular formula C7H12F2LiNO3S and a molecular weight of 235.18 g/mol. Its IUPAC name is lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate.

Molecular Properties

Compound Namelithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate
PubChem CID156663491
Molecular FormulaC7H12F2LiNO3S
Molecular Weight235.18 g/mol
Exact Mass235.07
IUPAC Namelithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate
SMILESO=S(=O)([O-])NCC1CCCC(F)(F)C1.[Li+]
InChIInChI=1S/C7H13F2NO3S.Li/c8-7(9)3-1-2-6(4-7)5-10-14(11,12)13;/h6,10H,1-5H2,(H,11,12,13);/q;+1/p-1
InChIKeyYGNXUJYCKZDNHK-UHFFFAOYSA-M
XLogP-2.13
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-2.13
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

N-(Cyclohexylmethyl)trifluoromethanesulfonamide
CID 67477256
lithium N-[(4,4-difluorocyclohexyl)methyl]sulfamate
CID 156663503
1,1-Difluoro-4-[(sulfamoylamino)methyl]cyclohexane
CID 175947615
1-[(Sulfamoylamino)methyl]-4-(trifluoromethyl)cyclohexane
CID 175947647
1-(Sulfamoylamino)-3-(trifluoromethyl)cyclohexane
CID 112684323
1-(Sulfamoylamino)-2-(trifluoromethyl)cyclohexane
CID 112684326
1-(Sulfamoylamino)-4-(trifluoromethyl)cyclohexane
CID 112684331
(3,3-Difluorocyclohexyl)methylsulfamic acid
CID 156663492
(4,4-Difluorocyclohexyl)methylsulfamic acid
CID 156663504
n-[(4,4-Difluorocyclohexyl)methyl]sulfamoyl chloride
CID 164655431
N-(cyclohexylmethyl)sulfamoyl chloride
CID 22279401
(Sulfinatoamino)methylcyclohexane
CID 66859359

Frequently Asked Questions

What is the IUPAC name of lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?
The IUPAC name of lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate (CID 156663491) is lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate.
What is the SMILES notation for lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?
The canonical SMILES for lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate is O=S(=O)([O-])NCC1CCCC(F)(F)C1.[Li+].
What is the InChIKey of lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?
The InChIKey is YGNXUJYCKZDNHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13F2NO3S.Li/c8-7(9)3-1-2-6(4-7)5-10-14(11,12)13;/h6,10H,1-5H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?
lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate has a molecular weight of 235.18 g/mol, XLogP of -2.13, 3 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)methyl]sulfamate is sourced from PubChem (CID 156663491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).