[1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid

C9H19NO3S — CID 10082240

IUPAC[1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid
SMILESCC1CCCC(CN)(CS(=O)(=O)O)C1
InChIInChI=1S/C9H19NO3S/c1-8-3-2-4-9(5-8,6-10)7-14(11,12)13/h8H,2-7,10H2,1H3,(H,11,12,13)
InChIKeyANTFMGULIQOYJM-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.03
Rot. Bonds3

About [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid

[1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid (PubChem CID 10082240) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid.

Molecular Properties

Compound Name[1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid
PubChem CID10082240
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name[1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid
SMILESCC1CCCC(CN)(CS(=O)(=O)O)C1
InChIInChI=1S/C9H19NO3S/c1-8-3-2-4-9(5-8,6-10)7-14(11,12)13/h8H,2-7,10H2,1H3,(H,11,12,13)
InChIKeyANTFMGULIQOYJM-UHFFFAOYSA-N
XLogP1.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.03
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 [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid?
The IUPAC name of [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid (CID 10082240) is [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid.
What is the SMILES notation for [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid?
The canonical SMILES for [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid is CC1CCCC(CN)(CS(=O)(=O)O)C1.
What is the InChIKey of [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid?
The InChIKey is ANTFMGULIQOYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8-3-2-4-9(5-8,6-10)7-14(11,12)13/h8H,2-7,10H2,1H3,(H,11,12,13).
What are the key properties of [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid?
[1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid is sourced from PubChem (CID 10082240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).