(4-aminocyclohexyl) methanesulfonate;methane

C8H19NO3S — CID 158583605

IUPAC(4-aminocyclohexyl) methanesulfonate;methane
SMILESC.CS(=O)(=O)OC1CCC(N)CC1
InChIInChI=1S/C7H15NO3S.CH4/c1-12(9,10)11-7-4-2-6(8)3-5-7;/h6-7H,2-5,8H2,1H3;1H4
InChIKeyHTNYQMWVAYSALG-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.87
Rot. Bonds2

About (4-aminocyclohexyl) methanesulfonate;methane

(4-aminocyclohexyl) methanesulfonate;methane (PubChem CID 158583605) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is (4-aminocyclohexyl) methanesulfonate;methane.

Molecular Properties

Compound Name(4-aminocyclohexyl) methanesulfonate;methane
PubChem CID158583605
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name(4-aminocyclohexyl) methanesulfonate;methane
SMILESC.CS(=O)(=O)OC1CCC(N)CC1
InChIInChI=1S/C7H15NO3S.CH4/c1-12(9,10)11-7-4-2-6(8)3-5-7;/h6-7H,2-5,8H2,1H3;1H4
InChIKeyHTNYQMWVAYSALG-UHFFFAOYSA-N
XLogP0.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-aminocyclohexyl) methanesulfonate;methane 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 (4-aminocyclohexyl) methanesulfonate;methane?
The IUPAC name of (4-aminocyclohexyl) methanesulfonate;methane (CID 158583605) is (4-aminocyclohexyl) methanesulfonate;methane.
What is the SMILES notation for (4-aminocyclohexyl) methanesulfonate;methane?
The canonical SMILES for (4-aminocyclohexyl) methanesulfonate;methane is C.CS(=O)(=O)OC1CCC(N)CC1.
What is the InChIKey of (4-aminocyclohexyl) methanesulfonate;methane?
The InChIKey is HTNYQMWVAYSALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S.CH4/c1-12(9,10)11-7-4-2-6(8)3-5-7;/h6-7H,2-5,8H2,1H3;1H4.
What are the key properties of (4-aminocyclohexyl) methanesulfonate;methane?
(4-aminocyclohexyl) methanesulfonate;methane has a molecular weight of 209.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl) methanesulfonate;methane is sourced from PubChem (CID 158583605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).