1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid

C3H8O6S2 — CID 169439747

IUPAC1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid
SMILES[2H]C([2H])(C([2H])([2H])S(=O)(=O)O)C([2H])([2H])S(=O)(=O)O
InChIInChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/i1D2,2D2,3D2
InChIKeyMGNVWUDMMXZUDI-NMFSSPJFSA-N
MW210.26 g/mol
LogP-0.85
Rot. Bonds4

About 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid

1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid (PubChem CID 169439747) has the molecular formula C3H8O6S2 and a molecular weight of 210.26 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid
PubChem CID169439747
Molecular FormulaC3H8O6S2
Molecular Weight210.26 g/mol
Exact Mass210.01
IUPAC Name1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid
SMILES[2H]C([2H])(C([2H])([2H])S(=O)(=O)O)C([2H])([2H])S(=O)(=O)O
InChIInChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/i1D2,2D2,3D2
InChIKeyMGNVWUDMMXZUDI-NMFSSPJFSA-N
XLogP-0.85
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethanesulfonic acid
CID 162227916
hydroxymethanesulfonic acid
CID 6411
CID 172781724
CID 172781724
potassium;hydride;hydroxymethanesulfonic acid
CID 173317196
sodium;hydride;hydroxymethanesulfonic acid;dihydrate
CID 173100137
cobalt;ethanesulfonic acid
CID 162463828
copper;methanedisulfonic acid
CID 88584534
ethanesulfonic acid;hexahydrofluoride
CID 174503180
ethane-1,2-disulfonic acid;methane
CID 161397392
CID 131856458
CID 131856458
ethanesulfonic acid;zinc
CID 87105443
barium(2+);methanedisulfonic acid
CID 54611525

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid (CID 169439747) is 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid is [2H]C([2H])(C([2H])([2H])S(=O)(=O)O)C([2H])([2H])S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid?
The InChIKey is MGNVWUDMMXZUDI-NMFSSPJFSA-N. The full InChI is InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/i1D2,2D2,3D2.
What are the key properties of 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid?
1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid has a molecular weight of 210.26 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexadeuteriopropane-1,3-disulfonic acid is sourced from PubChem (CID 169439747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).