2-deuteriopropane-2-sulfonic acid

C3H8O3S — CID 172728862

IUPAC2-deuteriopropane-2-sulfonic acid
SMILES[2H]C(C)(C)S(=O)(=O)O
InChIInChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/i3D
InChIKeyHNDXKIMMSFCCFW-WFVSFCRTSA-N
MW125.17 g/mol
LogP0.28
Rot. Bonds1

About 2-deuteriopropane-2-sulfonic acid

2-deuteriopropane-2-sulfonic acid (PubChem CID 172728862) has the molecular formula C3H8O3S and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-deuteriopropane-2-sulfonic acid.

Molecular Properties

Compound Name2-deuteriopropane-2-sulfonic acid
PubChem CID172728862
Molecular FormulaC3H8O3S
Molecular Weight125.17 g/mol
Exact Mass125.03
IUPAC Name2-deuteriopropane-2-sulfonic acid
SMILES[2H]C(C)(C)S(=O)(=O)O
InChIInChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/i3D
InChIKeyHNDXKIMMSFCCFW-WFVSFCRTSA-N
XLogP0.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.28
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 propane-2-sulfonic acid
CID 23363435
(1R)-1-[[(1R)-1-sulfoethyl]-[(1S)-1-sulfoethyl]amino]ethanesulfonic acid
CID 92855665
sodium;hydride;1-hydroxyethanesulfonic acid;hydrochloride
CID 173117052
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
bis(tetramethylphosphanium);sulfate
CID 87132356
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339

Frequently Asked Questions

What is the IUPAC name of 2-deuteriopropane-2-sulfonic acid?
The IUPAC name of 2-deuteriopropane-2-sulfonic acid (CID 172728862) is 2-deuteriopropane-2-sulfonic acid.
What is the SMILES notation for 2-deuteriopropane-2-sulfonic acid?
The canonical SMILES for 2-deuteriopropane-2-sulfonic acid is [2H]C(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-deuteriopropane-2-sulfonic acid?
The InChIKey is HNDXKIMMSFCCFW-WFVSFCRTSA-N. The full InChI is InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/i3D.
What are the key properties of 2-deuteriopropane-2-sulfonic acid?
2-deuteriopropane-2-sulfonic acid has a molecular weight of 125.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriopropane-2-sulfonic acid is sourced from PubChem (CID 172728862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).