(2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid

C8H14O5S — CID 141258903

IUPAC(2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid
SMILESC[C@@H](CC1=COC(C)(C)O1)S(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-6(14(9,10)11)4-7-5-12-8(2,3)13-7/h5-6H,4H2,1-3H3,(H,9,10,11)/t6-/m0/s1
InChIKeyBYLFOYOWQHSZOW-LURJTMIESA-N
MW222.26 g/mol
LogP1.28
Rot. Bonds3

About (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid

(2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid (PubChem CID 141258903) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid
PubChem CID141258903
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name(2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid
SMILESC[C@@H](CC1=COC(C)(C)O1)S(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-6(14(9,10)11)4-7-5-12-8(2,3)13-7/h5-6H,4H2,1-3H3,(H,9,10,11)/t6-/m0/s1
InChIKeyBYLFOYOWQHSZOW-LURJTMIESA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid?
The IUPAC name of (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid (CID 141258903) is (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid.
What is the SMILES notation for (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid?
The canonical SMILES for (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid is C[C@@H](CC1=COC(C)(C)O1)S(=O)(=O)O.
What is the InChIKey of (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid?
The InChIKey is BYLFOYOWQHSZOW-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O5S/c1-6(14(9,10)11)4-7-5-12-8(2,3)13-7/h5-6H,4H2,1-3H3,(H,9,10,11)/t6-/m0/s1.
What are the key properties of (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid?
(2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid has a molecular weight of 222.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethyl-1,3-dioxol-4-yl)propane-2-sulfonic acid is sourced from PubChem (CID 141258903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).