2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate

C8H15O5S- — CID 58226358

IUPAC2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])OC(=O)C(C)(C)C
InChIInChI=1S/C8H16O5S/c1-6(5-14(10,11)12)13-7(9)8(2,3)4/h6H,5H2,1-4H3,(H,10,11,12)/p-1
InChIKeyKDDHQXPVXOYYDX-UHFFFAOYSA-M
MW223.27 g/mol
LogP0.51
Rot. Bonds3

About 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate

2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate (PubChem CID 58226358) has the molecular formula C8H15O5S- and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate
PubChem CID58226358
Molecular FormulaC8H15O5S-
Molecular Weight223.27 g/mol
Exact Mass223.06
IUPAC Name2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])OC(=O)C(C)(C)C
InChIInChI=1S/C8H16O5S/c1-6(5-14(10,11)12)13-7(9)8(2,3)4/h6H,5H2,1-4H3,(H,10,11,12)/p-1
InChIKeyKDDHQXPVXOYYDX-UHFFFAOYSA-M
XLogP0.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylpropanoyloxy)propane-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

lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
CID 102352469
(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
CID 174452396
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium
CID 86616367
copper(1+);iodozinc(1+);pentan-2-yl 2,2-dimethylpropanoate;cyanide
CID 14225244

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate (CID 58226358) is 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate is CC(CS(=O)(=O)[O-])OC(=O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate?
The InChIKey is KDDHQXPVXOYYDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O5S/c1-6(5-14(10,11)12)13-7(9)8(2,3)4/h6H,5H2,1-4H3,(H,10,11,12)/p-1.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate?
2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate has a molecular weight of 223.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 58226358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).