sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate

C3H7NaO2S — CID 166636917

IUPACsodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate
SMILES[2H]C([2H])([2H])C([2H])(S(=O)[O-])C([2H])([2H])[2H].[Na+]
InChIInChI=1S/C3H8O2S.Na/c1-3(2)6(4)5;/h3H,1-2H3,(H,4,5);/q;+1/p-1/i1D3,2D3,3D;
InChIKeyNJOHNUOJMKNMLA-NDCOIKGTSA-M
MW137.19 g/mol
LogP-2.72
Rot. Bonds3

About sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate

sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate (PubChem CID 166636917) has the molecular formula C3H7NaO2S and a molecular weight of 137.19 g/mol. Its IUPAC name is sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate.

Molecular Properties

Compound Namesodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate
PubChem CID166636917
Molecular FormulaC3H7NaO2S
Molecular Weight137.19 g/mol
Exact Mass137.05
IUPAC Namesodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate
SMILES[2H]C([2H])([2H])C([2H])(S(=O)[O-])C([2H])([2H])[2H].[Na+]
InChIInChI=1S/C3H8O2S.Na/c1-3(2)6(4)5;/h3H,1-2H3,(H,4,5);/q;+1/p-1/i1D3,2D3,3D;
InChIKeyNJOHNUOJMKNMLA-NDCOIKGTSA-M
XLogP-2.72
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate?
The IUPAC name of sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate (CID 166636917) is sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate.
What is the SMILES notation for sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate?
The canonical SMILES for sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate is [2H]C([2H])([2H])C([2H])(S(=O)[O-])C([2H])([2H])[2H].[Na+].
What is the InChIKey of sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate?
The InChIKey is NJOHNUOJMKNMLA-NDCOIKGTSA-M. The full InChI is InChI=1S/C3H8O2S.Na/c1-3(2)6(4)5;/h3H,1-2H3,(H,4,5);/q;+1/p-1/i1D3,2D3,3D;.
What are the key properties of sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate?
sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate has a molecular weight of 137.19 g/mol, XLogP of -2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,1,2,3,3,3-heptadeuteriopropane-2-sulfinate is sourced from PubChem (CID 166636917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).