3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid

C13H27NO5S — CID 129037248

IUPAC3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid
SMILESCC(C)(O)COC(CNC1CCCCC1)CS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-13(2,15)10-19-12(9-20(16,17)18)8-14-11-6-4-3-5-7-11/h11-12,14-15H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyIGGZTTCWWNJYRB-UHFFFAOYSA-N
MW309.43 g/mol
LogP0.95
Rot. Bonds8

About 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid

3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid (PubChem CID 129037248) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid
PubChem CID129037248
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid
SMILESCC(C)(O)COC(CNC1CCCCC1)CS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-13(2,15)10-19-12(9-20(16,17)18)8-14-11-6-4-3-5-7-11/h11-12,14-15H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyIGGZTTCWWNJYRB-UHFFFAOYSA-N
XLogP0.95
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
CID 129037301
3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
CID 129037244
3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid
CID 129037246
3-(cyclohexylamino)-2-methoxypropane-1-sulfonate
CID 153294161
3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid
CID 156663594
(2S)-1-(cyclohexylamino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8741576
1-(cyclooctylamino)-4,4-dimethylpentan-2-ol
CID 103784422
1-(cyclooctylamino)propan-2-ol
CID 20539535
1-(cycloheptylamino)propan-2-ol
CID 43392225
1-(cycloheptylamino)-2,3-dimethylbutan-2-ol
CID 111118556
N-propylcyclohexanamine;sulfuric acid
CID 22994805
N-cyclooctyl-1-(cyclopropylamino)propane-2-sulfonamide
CID 106058802

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid (CID 129037248) is 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid is CC(C)(O)COC(CNC1CCCCC1)CS(=O)(=O)O.
What is the InChIKey of 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid?
The InChIKey is IGGZTTCWWNJYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-13(2,15)10-19-12(9-20(16,17)18)8-14-11-6-4-3-5-7-11/h11-12,14-15H,3-10H2,1-2H3,(H,16,17,18).
What are the key properties of 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid?
3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid has a molecular weight of 309.43 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid is sourced from PubChem (CID 129037248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).