1-aminohexan-2-ol;propane-1-sulfonic acid

C9H23NO4S — CID 175457204

IUPAC1-aminohexan-2-ol;propane-1-sulfonic acid
SMILESCCCCC(O)CN.CCCS(=O)(=O)O
InChIInChI=1S/C6H15NO.C3H8O3S/c1-2-3-4-6(8)5-7;1-2-3-7(4,5)6/h6,8H,2-5,7H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyOSGBNZBLNGQLJW-UHFFFAOYSA-N
MW241.35 g/mol
LogP0.78
Rot. Bonds6

About 1-aminohexan-2-ol;propane-1-sulfonic acid

1-aminohexan-2-ol;propane-1-sulfonic acid (PubChem CID 175457204) has the molecular formula C9H23NO4S and a molecular weight of 241.35 g/mol. Its IUPAC name is 1-aminohexan-2-ol;propane-1-sulfonic acid.

Molecular Properties

Compound Name1-aminohexan-2-ol;propane-1-sulfonic acid
PubChem CID175457204
Molecular FormulaC9H23NO4S
Molecular Weight241.35 g/mol
Exact Mass241.13
IUPAC Name1-aminohexan-2-ol;propane-1-sulfonic acid
SMILESCCCCC(O)CN.CCCS(=O)(=O)O
InChIInChI=1S/C6H15NO.C3H8O3S/c1-2-3-4-6(8)5-7;1-2-3-7(4,5)6/h6,8H,2-5,7H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyOSGBNZBLNGQLJW-UHFFFAOYSA-N
XLogP0.78
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-aminotetradecan-2-ol;sulfuric acid
CID 158919972
1-amino-4-propylsulfonylbutan-2-ol
CID 106734192
1-aminohenicosan-2-ol
CID 88605177
(2R)-1-aminooctan-2-ol
CID 13476237
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
hydrazine;propane-1-sulfonic acid
CID 159325511
1-aminoheptan-2-ol;phosphoric acid
CID 174932535
2-aminoethanesulfonic acid;tributyl(ethyl)phosphanium
CID 174873795
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
butan-1-amine;butane-1-sulfonic acid
CID 159596824

Frequently Asked Questions

What is the IUPAC name of 1-aminohexan-2-ol;propane-1-sulfonic acid?
The IUPAC name of 1-aminohexan-2-ol;propane-1-sulfonic acid (CID 175457204) is 1-aminohexan-2-ol;propane-1-sulfonic acid.
What is the SMILES notation for 1-aminohexan-2-ol;propane-1-sulfonic acid?
The canonical SMILES for 1-aminohexan-2-ol;propane-1-sulfonic acid is CCCCC(O)CN.CCCS(=O)(=O)O.
What is the InChIKey of 1-aminohexan-2-ol;propane-1-sulfonic acid?
The InChIKey is OSGBNZBLNGQLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO.C3H8O3S/c1-2-3-4-6(8)5-7;1-2-3-7(4,5)6/h6,8H,2-5,7H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 1-aminohexan-2-ol;propane-1-sulfonic acid?
1-aminohexan-2-ol;propane-1-sulfonic acid has a molecular weight of 241.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohexan-2-ol;propane-1-sulfonic acid is sourced from PubChem (CID 175457204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).