sodium 1,3-dihydroxypropane-2-sulfonic acid

C3H7NaO5S — CID 87485333

IUPACsodium 1,3-dihydroxypropane-2-sulfonic acid
SMILESO=S(=O)(O)C([CH-]O)CO.[Na+]
InChIInChI=1S/C3H7O5S.Na/c4-1-3(2-5)9(6,7)8;/h1,3-5H,2H2,(H,6,7,8);/q-1;+1
InChIKeyFDUMOTXYJSKXKJ-UHFFFAOYSA-N
MW178.14 g/mol
LogP-4.23
Rot. Bonds3

About sodium 1,3-dihydroxypropane-2-sulfonic acid

sodium 1,3-dihydroxypropane-2-sulfonic acid (PubChem CID 87485333) has the molecular formula C3H7NaO5S and a molecular weight of 178.14 g/mol. Its IUPAC name is sodium 1,3-dihydroxypropane-2-sulfonic acid.

Molecular Properties

Compound Namesodium 1,3-dihydroxypropane-2-sulfonic acid
PubChem CID87485333
Molecular FormulaC3H7NaO5S
Molecular Weight178.14 g/mol
Exact Mass177.99
IUPAC Namesodium 1,3-dihydroxypropane-2-sulfonic acid
SMILESO=S(=O)(O)C([CH-]O)CO.[Na+]
InChIInChI=1S/C3H7O5S.Na/c4-1-3(2-5)9(6,7)8;/h1,3-5H,2H2,(H,6,7,8);/q-1;+1
InChIKeyFDUMOTXYJSKXKJ-UHFFFAOYSA-N
XLogP-4.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-4.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethane-1,1-disulfonic acid
CID 18781737
sodium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173001274
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87127924
tetrasodium;1,6-diaminohexane-1,6-disulfonic acid;hydride
CID 175094997
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272
ethanesulfonic acid;propane-1,3-diol
CID 87127973
heptane-1,7-diol;sulfamic acid
CID 174999895
sodium propane-2-sulfonic acid
CID 23363435

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-dihydroxypropane-2-sulfonic acid?
The IUPAC name of sodium 1,3-dihydroxypropane-2-sulfonic acid (CID 87485333) is sodium 1,3-dihydroxypropane-2-sulfonic acid.
What is the SMILES notation for sodium 1,3-dihydroxypropane-2-sulfonic acid?
The canonical SMILES for sodium 1,3-dihydroxypropane-2-sulfonic acid is O=S(=O)(O)C([CH-]O)CO.[Na+].
What is the InChIKey of sodium 1,3-dihydroxypropane-2-sulfonic acid?
The InChIKey is FDUMOTXYJSKXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O5S.Na/c4-1-3(2-5)9(6,7)8;/h1,3-5H,2H2,(H,6,7,8);/q-1;+1.
What are the key properties of sodium 1,3-dihydroxypropane-2-sulfonic acid?
sodium 1,3-dihydroxypropane-2-sulfonic acid has a molecular weight of 178.14 g/mol, XLogP of -4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-dihydroxypropane-2-sulfonic acid is sourced from PubChem (CID 87485333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).