[1-(aminomethyl)cyclohexyl]methanesulfonic acid

C8H17NO3S — CID 10465622

IUPAC[1-(aminomethyl)cyclohexyl]methanesulfonic acid
SMILESNCC1(CS(=O)(=O)O)CCCCC1
InChIInChI=1S/C8H17NO3S/c9-6-8(7-13(10,11)12)4-2-1-3-5-8/h1-7,9H2,(H,10,11,12)
InChIKeySRFGZWYLQJNPEF-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.78
Rot. Bonds3

About [1-(aminomethyl)cyclohexyl]methanesulfonic acid

[1-(aminomethyl)cyclohexyl]methanesulfonic acid (PubChem CID 10465622) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is [1-(aminomethyl)cyclohexyl]methanesulfonic acid.

Molecular Properties

Compound Name[1-(aminomethyl)cyclohexyl]methanesulfonic acid
PubChem CID10465622
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name[1-(aminomethyl)cyclohexyl]methanesulfonic acid
SMILESNCC1(CS(=O)(=O)O)CCCCC1
InChIInChI=1S/C8H17NO3S/c9-6-8(7-13(10,11)12)4-2-1-3-5-8/h1-7,9H2,(H,10,11,12)
InChIKeySRFGZWYLQJNPEF-UHFFFAOYSA-N
XLogP0.78
TPSA80.39 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 ≤ 50.78
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)cyclohexyl]methanesulfonic acid?
The IUPAC name of [1-(aminomethyl)cyclohexyl]methanesulfonic acid (CID 10465622) is [1-(aminomethyl)cyclohexyl]methanesulfonic acid.
What is the SMILES notation for [1-(aminomethyl)cyclohexyl]methanesulfonic acid?
The canonical SMILES for [1-(aminomethyl)cyclohexyl]methanesulfonic acid is NCC1(CS(=O)(=O)O)CCCCC1.
What is the InChIKey of [1-(aminomethyl)cyclohexyl]methanesulfonic acid?
The InChIKey is SRFGZWYLQJNPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c9-6-8(7-13(10,11)12)4-2-1-3-5-8/h1-7,9H2,(H,10,11,12).
What are the key properties of [1-(aminomethyl)cyclohexyl]methanesulfonic acid?
[1-(aminomethyl)cyclohexyl]methanesulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclohexyl]methanesulfonic acid is sourced from PubChem (CID 10465622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).