[4-(methylamino)cyclohexyl]methanesulfonic acid

C8H17NO3S — CID 130297570

IUPAC[4-(methylamino)cyclohexyl]methanesulfonic acid
SMILESCNC1CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C8H17NO3S/c1-9-8-4-2-7(3-5-8)6-13(10,11)12/h7-9H,2-6H2,1H3,(H,10,11,12)
InChIKeyVFGKCJQWKDYLOI-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.65
Rot. Bonds3

About [4-(methylamino)cyclohexyl]methanesulfonic acid

[4-(methylamino)cyclohexyl]methanesulfonic acid (PubChem CID 130297570) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is [4-(methylamino)cyclohexyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(methylamino)cyclohexyl]methanesulfonic acid
PubChem CID130297570
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name[4-(methylamino)cyclohexyl]methanesulfonic acid
SMILESCNC1CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C8H17NO3S/c1-9-8-4-2-7(3-5-8)6-13(10,11)12/h7-9H,2-6H2,1H3,(H,10,11,12)
InChIKeyVFGKCJQWKDYLOI-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
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 [4-(methylamino)cyclohexyl]methanesulfonic acid?
The IUPAC name of [4-(methylamino)cyclohexyl]methanesulfonic acid (CID 130297570) is [4-(methylamino)cyclohexyl]methanesulfonic acid.
What is the SMILES notation for [4-(methylamino)cyclohexyl]methanesulfonic acid?
The canonical SMILES for [4-(methylamino)cyclohexyl]methanesulfonic acid is CNC1CCC(CS(=O)(=O)O)CC1.
What is the InChIKey of [4-(methylamino)cyclohexyl]methanesulfonic acid?
The InChIKey is VFGKCJQWKDYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9-8-4-2-7(3-5-8)6-13(10,11)12/h7-9H,2-6H2,1H3,(H,10,11,12).
What are the key properties of [4-(methylamino)cyclohexyl]methanesulfonic acid?
[4-(methylamino)cyclohexyl]methanesulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)cyclohexyl]methanesulfonic acid is sourced from PubChem (CID 130297570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).