sodium (2S)-2-hydroxypropane-1-sulfonate

C3H7NaO4S — CID 76962096

IUPACsodium (2S)-2-hydroxypropane-1-sulfonate
SMILESC[C@H](O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-3(4)2-8(5,6)7;/h3-4H,2H2,1H3,(H,5,6,7);/q;+1/p-1/t3-;/m0./s1
InChIKeyUNXCZDNUXJJWHY-DFWYDOINSA-M
MW162.14 g/mol
LogP-4.08
Rot. Bonds2

About sodium (2S)-2-hydroxypropane-1-sulfonate

sodium (2S)-2-hydroxypropane-1-sulfonate (PubChem CID 76962096) has the molecular formula C3H7NaO4S and a molecular weight of 162.14 g/mol. Its IUPAC name is sodium (2S)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-2-hydroxypropane-1-sulfonate
PubChem CID76962096
Molecular FormulaC3H7NaO4S
Molecular Weight162.14 g/mol
Exact Mass162.00
IUPAC Namesodium (2S)-2-hydroxypropane-1-sulfonate
SMILESC[C@H](O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-3(4)2-8(5,6)7;/h3-4H,2H2,1H3,(H,5,6,7);/q;+1/p-1/t3-;/m0./s1
InChIKeyUNXCZDNUXJJWHY-DFWYDOINSA-M
XLogP-4.08
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 ≤ 5-4.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (2S)-2-hydroxypropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium Isethionate
CID 517063
Aurate(1-), (2-hydroxy-3-mercapto-1-propanesulfonato(2-))-, sodium (1:1)
CID 10452965
Acetaldehyde sodium bisulfite
CID 23683752
1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1)
CID 23687212
Sodium 2-hydroxypropane-1-sulfonate
CID 413742
Sodium 2-methyl isethionate
CID 23707765
1-Methylethyl 2-hydroxyethanesulfonate
CID 13274662
2-Hydroxypropane-1-sulfonate
CID 21960979
Sodium propylene glycol sulfonate
CID 23715916
sodium-S-1,2-dihydroxypropyl sulfonate
CID 58868076
2-Hydroxypropane-1-sulfonyl chloride
CID 3019706
Sodium 2-hydroxy-3-mercaptopropanesulphonate
CID 23663670

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium (2S)-2-hydroxypropane-1-sulfonate (CID 76962096) is sodium (2S)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium (2S)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium (2S)-2-hydroxypropane-1-sulfonate is C[C@H](O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-hydroxypropane-1-sulfonate?
The InChIKey is UNXCZDNUXJJWHY-DFWYDOINSA-M. The full InChI is InChI=1S/C3H8O4S.Na/c1-3(4)2-8(5,6)7;/h3-4H,2H2,1H3,(H,5,6,7);/q;+1/p-1/t3-;/m0./s1.
What are the key properties of sodium (2S)-2-hydroxypropane-1-sulfonate?
sodium (2S)-2-hydroxypropane-1-sulfonate has a molecular weight of 162.14 g/mol, XLogP of -4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 76962096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).