3-hydroxybutane-2-sulfonate

C4H9O4S- — CID 3028382

IUPAC3-hydroxybutane-2-sulfonate
SMILESCC(O)C(C)S(=O)(=O)[O-]
InChIInChI=1S/C4H10O4S/c1-3(5)4(2)9(6,7)8/h3-5H,1-2H3,(H,6,7,8)/p-1
InChIKeyFOEVHHOHFUGYJL-UHFFFAOYSA-M
MW153.18 g/mol
LogP-0.70
Rot. Bonds2

About 3-hydroxybutane-2-sulfonate

3-hydroxybutane-2-sulfonate (PubChem CID 3028382) has the molecular formula C4H9O4S- and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-hydroxybutane-2-sulfonate.

Molecular Properties

Compound Name3-hydroxybutane-2-sulfonate
PubChem CID3028382
Molecular FormulaC4H9O4S-
Molecular Weight153.18 g/mol
Exact Mass153.02
IUPAC Name3-hydroxybutane-2-sulfonate
SMILESCC(O)C(C)S(=O)(=O)[O-]
InChIInChI=1S/C4H10O4S/c1-3(5)4(2)9(6,7)8/h3-5H,1-2H3,(H,6,7,8)/p-1
InChIKeyFOEVHHOHFUGYJL-UHFFFAOYSA-M
XLogP-0.70
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
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-hydroxybutane-2-sulfonate?
The IUPAC name of 3-hydroxybutane-2-sulfonate (CID 3028382) is 3-hydroxybutane-2-sulfonate.
What is the SMILES notation for 3-hydroxybutane-2-sulfonate?
The canonical SMILES for 3-hydroxybutane-2-sulfonate is CC(O)C(C)S(=O)(=O)[O-].
What is the InChIKey of 3-hydroxybutane-2-sulfonate?
The InChIKey is FOEVHHOHFUGYJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S/c1-3(5)4(2)9(6,7)8/h3-5H,1-2H3,(H,6,7,8)/p-1.
What are the key properties of 3-hydroxybutane-2-sulfonate?
3-hydroxybutane-2-sulfonate has a molecular weight of 153.18 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutane-2-sulfonate is sourced from PubChem (CID 3028382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).