Molecule ID: 16217602

IUPAC Name: 1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfonic acid

Description: The molecule is a deuterated compound that is is an isotopologue of 3-(trimethylsilyl)propane-1-sulfonic acid (DSS) in which the six hydrogen atoms attached to the carbon chain linking the silicon and the sulfur atoms have been replaced by deuterium. It is often used in NMR spectroscopy (often as the corresponding sodium salt) as a calibration standard - it is much more water soluble that tetramethylsilane, so is often used for studies on proteins in water. It is a deuterated compound and a 3-(trimethylsilyl)propane-1-sulfonic acid.

SMILES: [2H]C([2H])(C([2H])([2H])[Si](C)(C)C)C([2H])([2H])S(=O)(=O)O

SELFIES: [2H][C][Branch1][C][2H][Branch1][S][C][Branch1][C][2H][Branch1][C][2H][Si][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][2H][Branch1][C][2H][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2

Molecular Properties:
- Polar Surface Area: 62.8 Ų
- LogP: nan