2-hydroxybutane-1-sulfonic acid

C4H10O4S — CID 18711579

IUPAC2-hydroxybutane-1-sulfonic acid
SMILESCCC(O)CS(=O)(=O)O
InChIInChI=1S/C4H10O4S/c1-2-4(5)3-9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyNSRGOAGKXKNHQX-UHFFFAOYSA-N
MW154.19 g/mol
LogP-0.35
Rot. Bonds3

About 2-hydroxybutane-1-sulfonic acid

2-hydroxybutane-1-sulfonic acid (PubChem CID 18711579) has the molecular formula C4H10O4S and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxybutane-1-sulfonic acid
PubChem CID18711579
Molecular FormulaC4H10O4S
Molecular Weight154.19 g/mol
Exact Mass154.03
IUPAC Name2-hydroxybutane-1-sulfonic acid
SMILESCCC(O)CS(=O)(=O)O
InChIInChI=1S/C4H10O4S/c1-2-4(5)3-9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyNSRGOAGKXKNHQX-UHFFFAOYSA-N
XLogP-0.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-hydroxybutane-1-sulfonic acid?
The IUPAC name of 2-hydroxybutane-1-sulfonic acid (CID 18711579) is 2-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxybutane-1-sulfonic acid?
The canonical SMILES for 2-hydroxybutane-1-sulfonic acid is CCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxybutane-1-sulfonic acid?
The InChIKey is NSRGOAGKXKNHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S/c1-2-4(5)3-9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8).
What are the key properties of 2-hydroxybutane-1-sulfonic acid?
2-hydroxybutane-1-sulfonic acid has a molecular weight of 154.19 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 18711579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).