1-amino-3,3-dihydroxybutane-2-sulfonic acid

C4H11NO5S — CID 87794900

IUPAC1-amino-3,3-dihydroxybutane-2-sulfonic acid
SMILESCC(O)(O)C(CN)S(=O)(=O)O
InChIInChI=1S/C4H11NO5S/c1-4(6,7)3(2-5)11(8,9)10/h3,6-7H,2,5H2,1H3,(H,8,9,10)
InChIKeyYAKYSIORMMUYQB-UHFFFAOYSA-N
MW185.20 g/mol
LogP-2.10
Rot. Bonds3

About 1-amino-3,3-dihydroxybutane-2-sulfonic acid

1-amino-3,3-dihydroxybutane-2-sulfonic acid (PubChem CID 87794900) has the molecular formula C4H11NO5S and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-amino-3,3-dihydroxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3,3-dihydroxybutane-2-sulfonic acid
PubChem CID87794900
Molecular FormulaC4H11NO5S
Molecular Weight185.20 g/mol
Exact Mass185.04
IUPAC Name1-amino-3,3-dihydroxybutane-2-sulfonic acid
SMILESCC(O)(O)C(CN)S(=O)(=O)O
InChIInChI=1S/C4H11NO5S/c1-4(6,7)3(2-5)11(8,9)10/h3,6-7H,2,5H2,1H3,(H,8,9,10)
InChIKeyYAKYSIORMMUYQB-UHFFFAOYSA-N
XLogP-2.10
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-2.10
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 1-amino-3,3-dihydroxybutane-2-sulfonic acid?
The IUPAC name of 1-amino-3,3-dihydroxybutane-2-sulfonic acid (CID 87794900) is 1-amino-3,3-dihydroxybutane-2-sulfonic acid.
What is the SMILES notation for 1-amino-3,3-dihydroxybutane-2-sulfonic acid?
The canonical SMILES for 1-amino-3,3-dihydroxybutane-2-sulfonic acid is CC(O)(O)C(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-3,3-dihydroxybutane-2-sulfonic acid?
The InChIKey is YAKYSIORMMUYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO5S/c1-4(6,7)3(2-5)11(8,9)10/h3,6-7H,2,5H2,1H3,(H,8,9,10).
What are the key properties of 1-amino-3,3-dihydroxybutane-2-sulfonic acid?
1-amino-3,3-dihydroxybutane-2-sulfonic acid has a molecular weight of 185.20 g/mol, XLogP of -2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3,3-dihydroxybutane-2-sulfonic acid is sourced from PubChem (CID 87794900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).