3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid

C11H23NO3S — CID 91553454

IUPAC3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid
SMILESCC1CCCC(C(N)CCS(=O)(=O)O)C1C
InChIInChI=1S/C11H23NO3S/c1-8-4-3-5-10(9(8)2)11(12)6-7-16(13,14)15/h8-11H,3-7,12H2,1-2H3,(H,13,14,15)
InChIKeyWHTGZLXQMMOQHK-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.66
Rot. Bonds4

About 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid

3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid (PubChem CID 91553454) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid
PubChem CID91553454
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid
SMILESCC1CCCC(C(N)CCS(=O)(=O)O)C1C
InChIInChI=1S/C11H23NO3S/c1-8-4-3-5-10(9(8)2)11(12)6-7-16(13,14)15/h8-11H,3-7,12H2,1-2H3,(H,13,14,15)
InChIKeyWHTGZLXQMMOQHK-UHFFFAOYSA-N
XLogP1.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.66
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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Related Compounds

2-Amino-2-cyclohexylethanesulfonic acid
CID 10798377
3-Cyclo-hexyl-amino-1-propanesulphonic acid
CID 15788243
3-(3-Aminocyclohexyl)propane-1-sulfonic acid
CID 20365848
3-Amino-3-cyclohexylpropane-1-sulfonic acid
CID 21666758
Cyclohexyl-3-amino-1-propanesulfonic acid
CID 54166191
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]ethanesulfonamide
CID 4078136
1-cyclohexyl-N-[(2S)-5-methylhexan-2-yl]methanesulfonamide
CID 95733766
(2R,3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11564958
(3S)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11579592
3-Amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11608402
(2S,3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11651638
(2R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11658760

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid?
The IUPAC name of 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid (CID 91553454) is 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid?
The canonical SMILES for 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid is CC1CCCC(C(N)CCS(=O)(=O)O)C1C.
What is the InChIKey of 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid?
The InChIKey is WHTGZLXQMMOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-8-4-3-5-10(9(8)2)11(12)6-7-16(13,14)15/h8-11H,3-7,12H2,1-2H3,(H,13,14,15).
What are the key properties of 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid?
3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid is sourced from PubChem (CID 91553454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).