sodium propane-2-sulfonic acid

C3H8NaO3S+ — CID 23363435

IUPACsodium propane-2-sulfonic acid
SMILESCC(C)S(=O)(=O)O.[Na+]
InChIInChI=1S/C3H8O3S.Na/c1-3(2)7(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1
InChIKeyJUAHWAGHDQJOLT-UHFFFAOYSA-N
MW147.15 g/mol
LogP-2.71
Rot. Bonds1

About sodium propane-2-sulfonic acid

sodium propane-2-sulfonic acid (PubChem CID 23363435) has the molecular formula C3H8NaO3S+ and a molecular weight of 147.15 g/mol. Its IUPAC name is sodium propane-2-sulfonic acid.

Molecular Properties

Compound Namesodium propane-2-sulfonic acid
PubChem CID23363435
Molecular FormulaC3H8NaO3S+
Molecular Weight147.15 g/mol
Exact Mass147.01
IUPAC Namesodium propane-2-sulfonic acid
SMILESCC(C)S(=O)(=O)O.[Na+]
InChIInChI=1S/C3H8O3S.Na/c1-3(2)7(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1
InChIKeyJUAHWAGHDQJOLT-UHFFFAOYSA-N
XLogP-2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sulfuric acid;tetramethylphosphanium
CID 87132357
sodium;hydride;1-hydroxyethanesulfonic acid;hydrochloride
CID 173117052
2-deuteriopropane-2-sulfonic acid
CID 172728862
tetradecane-2,13-disulfonic acid
CID 155491142
CID 72786756
CID 72786756
(1R)-1-[[(1R)-1-sulfoethyl]-[(1S)-1-sulfoethyl]amino]ethanesulfonic acid
CID 92855665
azane;propan-2-ol;sulfuric acid
CID 174667034
trimethyl(1-sulfoethyl)azanium
CID 18321780
1,1,1-trihydroxypropane-2-sulfonic acid
CID 175179701
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
(2R)-butane-2-sulfonic acid
CID 46398806
sodium;methanesulfonic acid;iodide
CID 87541742

Frequently Asked Questions

What is the IUPAC name of sodium propane-2-sulfonic acid?
The IUPAC name of sodium propane-2-sulfonic acid (CID 23363435) is sodium propane-2-sulfonic acid.
What is the SMILES notation for sodium propane-2-sulfonic acid?
The canonical SMILES for sodium propane-2-sulfonic acid is CC(C)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium propane-2-sulfonic acid?
The InChIKey is JUAHWAGHDQJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.Na/c1-3(2)7(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1.
What are the key properties of sodium propane-2-sulfonic acid?
sodium propane-2-sulfonic acid has a molecular weight of 147.15 g/mol, XLogP of -2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propane-2-sulfonic acid is sourced from PubChem (CID 23363435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).