3-aminopropan-1-ol;ethanesulfonic acid

C5H15NO4S — CID 20512893

IUPAC3-aminopropan-1-ol;ethanesulfonic acid
SMILESCCS(=O)(=O)O.NCCCO
InChIInChI=1S/C3H9NO.C2H6O3S/c4-2-1-3-5;1-2-6(3,4)5/h5H,1-4H2;2H2,1H3,(H,3,4,5)
InChIKeyIBLDPRLMGDNJHA-UHFFFAOYSA-N
MW185.24 g/mol
LogP-0.78
Rot. Bonds3

About 3-aminopropan-1-ol;ethanesulfonic acid

3-aminopropan-1-ol;ethanesulfonic acid (PubChem CID 20512893) has the molecular formula C5H15NO4S and a molecular weight of 185.24 g/mol. Its IUPAC name is 3-aminopropan-1-ol;ethanesulfonic acid.

Molecular Properties

Compound Name3-aminopropan-1-ol;ethanesulfonic acid
PubChem CID20512893
Molecular FormulaC5H15NO4S
Molecular Weight185.24 g/mol
Exact Mass185.07
IUPAC Name3-aminopropan-1-ol;ethanesulfonic acid
SMILESCCS(=O)(=O)O.NCCCO
InChIInChI=1S/C3H9NO.C2H6O3S/c4-2-1-3-5;1-2-6(3,4)5/h5H,1-4H2;2H2,1H3,(H,3,4,5)
InChIKeyIBLDPRLMGDNJHA-UHFFFAOYSA-N
XLogP-0.78
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 5-0.78
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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Frequently Asked Questions

What is the IUPAC name of 3-aminopropan-1-ol;ethanesulfonic acid?
The IUPAC name of 3-aminopropan-1-ol;ethanesulfonic acid (CID 20512893) is 3-aminopropan-1-ol;ethanesulfonic acid.
What is the SMILES notation for 3-aminopropan-1-ol;ethanesulfonic acid?
The canonical SMILES for 3-aminopropan-1-ol;ethanesulfonic acid is CCS(=O)(=O)O.NCCCO.
What is the InChIKey of 3-aminopropan-1-ol;ethanesulfonic acid?
The InChIKey is IBLDPRLMGDNJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO.C2H6O3S/c4-2-1-3-5;1-2-6(3,4)5/h5H,1-4H2;2H2,1H3,(H,3,4,5).
What are the key properties of 3-aminopropan-1-ol;ethanesulfonic acid?
3-aminopropan-1-ol;ethanesulfonic acid has a molecular weight of 185.24 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropan-1-ol;ethanesulfonic acid is sourced from PubChem (CID 20512893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).