sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate

C7H14NNaO4S — CID 23721817

IUPACsodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CN1CCCC1.[Na+]
InChIInChI=1S/C7H15NO4S.Na/c9-7(6-13(10,11)12)5-8-3-1-2-4-8;/h7,9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyPALUCVBXLKEBHC-UHFFFAOYSA-M
MW231.25 g/mol
LogP-4.01
Rot. Bonds4

About sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate

sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate (PubChem CID 23721817) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate
PubChem CID23721817
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CN1CCCC1.[Na+]
InChIInChI=1S/C7H15NO4S.Na/c9-7(6-13(10,11)12)5-8-3-1-2-4-8;/h7,9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyPALUCVBXLKEBHC-UHFFFAOYSA-M
XLogP-4.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-4.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
CID 12046466
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
(2S)-1-(4-methylphenyl)sulfonyl-3-piperidin-1-ylpropan-2-ol
CID 118527312
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
CID 18528807
disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)
CID 142762340
1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine
CID 12046470
(2S)-3-piperidin-1-ylpropane-1,2-diol
CID 854495
(2S)-1-chloro-3-piperidin-1-ylpropan-2-ol
CID 102309781
(2S)-1-amino-3-(azonan-1-yl)propan-2-ol
CID 131048167
1-(azonan-1-yl)butan-2-ol
CID 130671766
1-amino-3-(azonan-1-yl)propan-2-ol
CID 127001298
(2R)-2-hydroxy-3-piperazin-1-ylpropane-1-sulfonic acid
CID 126476628

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate (CID 23721817) is sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate is O=S(=O)([O-])CC(O)CN1CCCC1.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate?
The InChIKey is PALUCVBXLKEBHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO4S.Na/c9-7(6-13(10,11)12)5-8-3-1-2-4-8;/h7,9H,1-6H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate?
sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate has a molecular weight of 231.25 g/mol, XLogP of -4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate is sourced from PubChem (CID 23721817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).