sodium 1-hydroxypropane-1-sulfonate

C3H7NaO4S — CID 23690802

IUPACsodium 1-hydroxypropane-1-sulfonate
SMILESCCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-2-3(4)8(5,6)7;/h3-4H,2H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyZSZFXZHKVNYPLL-UHFFFAOYSA-M
MW162.14 g/mol
LogP-3.74
Rot. Bonds2

About sodium 1-hydroxypropane-1-sulfonate

sodium 1-hydroxypropane-1-sulfonate (PubChem CID 23690802) has the molecular formula C3H7NaO4S and a molecular weight of 162.14 g/mol. Its IUPAC name is sodium 1-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxypropane-1-sulfonate
PubChem CID23690802
Molecular FormulaC3H7NaO4S
Molecular Weight162.14 g/mol
Exact Mass162.00
IUPAC Namesodium 1-hydroxypropane-1-sulfonate
SMILESCCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-2-3(4)8(5,6)7;/h3-4H,2H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyZSZFXZHKVNYPLL-UHFFFAOYSA-M
XLogP-3.74
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-3.74
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

(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
4-hydroxyheptane-3-sulfonate
CID 169293351
1-hydroxy-2-propoxyethanesulfonate
CID 147990263
4-chloro-1-hydroxybutane-1-sulfonate
CID 74524095
sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate
CID 141265872
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
disodium;ethanolate;hydrogen sulfate
CID 162719425
disodium;2-methylpropane-1,3-diol;sulfate
CID 158006830
trisodium;3-hydroxy-2-methylidenepentanoate;sulfate
CID 173411009
sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
CID 24797624

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 1-hydroxypropane-1-sulfonate (CID 23690802) is sodium 1-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxypropane-1-sulfonate is CCC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxypropane-1-sulfonate?
The InChIKey is ZSZFXZHKVNYPLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S.Na/c1-2-3(4)8(5,6)7;/h3-4H,2H2,1H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 1-hydroxypropane-1-sulfonate?
sodium 1-hydroxypropane-1-sulfonate has a molecular weight of 162.14 g/mol, XLogP of -3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxypropane-1-sulfonate is sourced from PubChem (CID 23690802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).