1-[(2-methylcyclohexyl)amino]ethanesulfonic acid

C9H19NO3S — CID 139410625

IUPAC1-[(2-methylcyclohexyl)amino]ethanesulfonic acid
SMILESCC1CCCCC1NC(C)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-7-5-3-4-6-9(7)10-8(2)14(11,12)13/h7-10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyOKGIGNHHDUPIGZ-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.39
Rot. Bonds3

About 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid

1-[(2-methylcyclohexyl)amino]ethanesulfonic acid (PubChem CID 139410625) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(2-methylcyclohexyl)amino]ethanesulfonic acid
PubChem CID139410625
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-[(2-methylcyclohexyl)amino]ethanesulfonic acid
SMILESCC1CCCCC1NC(C)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-7-5-3-4-6-9(7)10-8(2)14(11,12)13/h7-10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyOKGIGNHHDUPIGZ-UHFFFAOYSA-N
XLogP1.39
TPSA66.40 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 ≤ 51.39
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-[(2-methylcyclohexyl)amino]ethanesulfonic acid?
The IUPAC name of 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid (CID 139410625) is 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid.
What is the SMILES notation for 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid?
The canonical SMILES for 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid is CC1CCCCC1NC(C)S(=O)(=O)O.
What is the InChIKey of 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid?
The InChIKey is OKGIGNHHDUPIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-7-5-3-4-6-9(7)10-8(2)14(11,12)13/h7-10H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid?
1-[(2-methylcyclohexyl)amino]ethanesulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclohexyl)amino]ethanesulfonic acid is sourced from PubChem (CID 139410625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).