2-aminoethane-1,1-diol;propane-1-sulfonic acid

C5H15NO5S — CID 88778964

IUPAC2-aminoethane-1,1-diol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NCC(O)O
InChIInChI=1S/C3H8O3S.C2H7NO2/c1-2-3-7(4,5)6;3-1-2(4)5/h2-3H2,1H3,(H,4,5,6);2,4-5H,1,3H2
InChIKeyDKDGXMBYCDYDNP-UHFFFAOYSA-N
MW201.24 g/mol
LogP-1.46
Rot. Bonds3

About 2-aminoethane-1,1-diol;propane-1-sulfonic acid

2-aminoethane-1,1-diol;propane-1-sulfonic acid (PubChem CID 88778964) has the molecular formula C5H15NO5S and a molecular weight of 201.24 g/mol. Its IUPAC name is 2-aminoethane-1,1-diol;propane-1-sulfonic acid.

Molecular Properties

Compound Name2-aminoethane-1,1-diol;propane-1-sulfonic acid
PubChem CID88778964
Molecular FormulaC5H15NO5S
Molecular Weight201.24 g/mol
Exact Mass201.07
IUPAC Name2-aminoethane-1,1-diol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NCC(O)O
InChIInChI=1S/C3H8O3S.C2H7NO2/c1-2-3-7(4,5)6;3-1-2(4)5/h2-3H2,1H3,(H,4,5,6);2,4-5H,1,3H2
InChIKeyDKDGXMBYCDYDNP-UHFFFAOYSA-N
XLogP-1.46
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethane-1,1-diol;propane-1-sulfonic acid?
The IUPAC name of 2-aminoethane-1,1-diol;propane-1-sulfonic acid (CID 88778964) is 2-aminoethane-1,1-diol;propane-1-sulfonic acid.
What is the SMILES notation for 2-aminoethane-1,1-diol;propane-1-sulfonic acid?
The canonical SMILES for 2-aminoethane-1,1-diol;propane-1-sulfonic acid is CCCS(=O)(=O)O.NCC(O)O.
What is the InChIKey of 2-aminoethane-1,1-diol;propane-1-sulfonic acid?
The InChIKey is DKDGXMBYCDYDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.C2H7NO2/c1-2-3-7(4,5)6;3-1-2(4)5/h2-3H2,1H3,(H,4,5,6);2,4-5H,1,3H2.
What are the key properties of 2-aminoethane-1,1-diol;propane-1-sulfonic acid?
2-aminoethane-1,1-diol;propane-1-sulfonic acid has a molecular weight of 201.24 g/mol, XLogP of -1.46, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethane-1,1-diol;propane-1-sulfonic acid is sourced from PubChem (CID 88778964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).