2-hydroxybutane-1-sulfonate

C4H9O4S- — CID 18711578

IUPAC2-hydroxybutane-1-sulfonate
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)/p-1
InChIKeyNSRGOAGKXKNHQX-UHFFFAOYSA-M
MW153.18 g/mol
LogP-0.70
Rot. Bonds3

About 2-hydroxybutane-1-sulfonate

2-hydroxybutane-1-sulfonate (PubChem CID 18711578) has the molecular formula C4H9O4S- and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxybutane-1-sulfonate
PubChem CID18711578
Molecular FormulaC4H9O4S-
Molecular Weight153.18 g/mol
Exact Mass153.02
IUPAC Name2-hydroxybutane-1-sulfonate
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)/p-1
InChIKeyNSRGOAGKXKNHQX-UHFFFAOYSA-M
XLogP-0.70
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 2-hydroxybutane-1-sulfonate?
The IUPAC name of 2-hydroxybutane-1-sulfonate (CID 18711578) is 2-hydroxybutane-1-sulfonate.
What is the SMILES notation for 2-hydroxybutane-1-sulfonate?
The canonical SMILES for 2-hydroxybutane-1-sulfonate is CCC(O)CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxybutane-1-sulfonate?
The InChIKey is NSRGOAGKXKNHQX-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-hydroxybutane-1-sulfonate?
2-hydroxybutane-1-sulfonate has a molecular weight of 153.18 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutane-1-sulfonate is sourced from PubChem (CID 18711578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).