sodium 4-hydroxybutane-2-sulfonate

C4H9NaO4S — CID 23668809

IUPACsodium 4-hydroxybutane-2-sulfonate
SMILESCC(CCO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-4(2-3-5)9(6,7)8;/h4-5H,2-3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyVCTZJIQIRZPWSB-UHFFFAOYSA-M
MW176.17 g/mol
LogP-3.69
Rot. Bonds3

About sodium 4-hydroxybutane-2-sulfonate

sodium 4-hydroxybutane-2-sulfonate (PubChem CID 23668809) has the molecular formula C4H9NaO4S and a molecular weight of 176.17 g/mol. Its IUPAC name is sodium 4-hydroxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-hydroxybutane-2-sulfonate
PubChem CID23668809
Molecular FormulaC4H9NaO4S
Molecular Weight176.17 g/mol
Exact Mass176.01
IUPAC Namesodium 4-hydroxybutane-2-sulfonate
SMILESCC(CCO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-4(2-3-5)9(6,7)8;/h4-5H,2-3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyVCTZJIQIRZPWSB-UHFFFAOYSA-M
XLogP-3.69
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-3.69
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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Related Compounds

1,4-Butanedisulfonic acid, 1,4-dihydroxy-, sodium salt (1:2)
CID 21592
1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1)
CID 23687212
4-Hydroxy-1-butanesulfonic acid
CID 96391
Sodium 4-hydroxybutane-1-sulphonate
CID 23676654
5-Hydroxy-1-pentanesulfonic acid
CID 407198
1-Hydroxy-1-butanesulfonic acid
CID 421882
2-Butanesulfonic acid, 4-hydroxy-
CID 112575
1-Hydroxy-2-propanesulfonic acid
CID 410088
4-Hydroxybutane-1-sulfonyl chloride
CID 55280143
Ethanesulfonic acid, 2-hydroxy-, ethyl ester
CID 148830
2-Methanesulfonylpropan-1-ol
CID 13039569
1-Methylethyl 2-hydroxyethanesulfonate
CID 13274662

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxybutane-2-sulfonate?
The IUPAC name of sodium 4-hydroxybutane-2-sulfonate (CID 23668809) is sodium 4-hydroxybutane-2-sulfonate.
What is the SMILES notation for sodium 4-hydroxybutane-2-sulfonate?
The canonical SMILES for sodium 4-hydroxybutane-2-sulfonate is CC(CCO)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-hydroxybutane-2-sulfonate?
The InChIKey is VCTZJIQIRZPWSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S.Na/c1-4(2-3-5)9(6,7)8;/h4-5H,2-3H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 4-hydroxybutane-2-sulfonate?
sodium 4-hydroxybutane-2-sulfonate has a molecular weight of 176.17 g/mol, XLogP of -3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxybutane-2-sulfonate is sourced from PubChem (CID 23668809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).