(1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid

C11H23NO3S — CID 121006237

IUPAC(1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid
SMILESCC1(C)CC(C)(C)CC(N)(CS(=O)(=O)O)C1
InChIInChI=1S/C11H23NO3S/c1-9(2)5-10(3,4)7-11(12,6-9)8-16(13,14)15/h5-8,12H2,1-4H3,(H,13,14,15)
InChIKeyLZRHGFHPNYMMCF-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.81
Rot. Bonds2

About (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid

(1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid (PubChem CID 121006237) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid.

Molecular Properties

Compound Name(1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid
PubChem CID121006237
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name(1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid
SMILESCC1(C)CC(C)(C)CC(N)(CS(=O)(=O)O)C1
InChIInChI=1S/C11H23NO3S/c1-9(2)5-10(3,4)7-11(12,6-9)8-16(13,14)15/h5-8,12H2,1-4H3,(H,13,14,15)
InChIKeyLZRHGFHPNYMMCF-UHFFFAOYSA-N
XLogP1.81
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.81
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-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid?
The IUPAC name of (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid (CID 121006237) is (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid.
What is the SMILES notation for (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid?
The canonical SMILES for (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid is CC1(C)CC(C)(C)CC(N)(CS(=O)(=O)O)C1.
What is the InChIKey of (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid?
The InChIKey is LZRHGFHPNYMMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-9(2)5-10(3,4)7-11(12,6-9)8-16(13,14)15/h5-8,12H2,1-4H3,(H,13,14,15).
What are the key properties of (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid?
(1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3,3,5,5-tetramethylcyclohexyl)methanesulfonic acid is sourced from PubChem (CID 121006237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).