2-(2,3-dihydroxypropylsulfonyl)propanoic acid

C6H12O6S — CID 82180797

IUPAC2-(2,3-dihydroxypropylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC(O)CO
InChIInChI=1S/C6H12O6S/c1-4(6(9)10)13(11,12)3-5(8)2-7/h4-5,7-8H,2-3H2,1H3,(H,9,10)
InChIKeyMGUOMENGRCKXGF-UHFFFAOYSA-N
MW212.22 g/mol
LogP-1.77
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfonyl)propanoic acid

2-(2,3-dihydroxypropylsulfonyl)propanoic acid (PubChem CID 82180797) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfonyl)propanoic acid
PubChem CID82180797
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Name2-(2,3-dihydroxypropylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC(O)CO
InChIInChI=1S/C6H12O6S/c1-4(6(9)10)13(11,12)3-5(8)2-7/h4-5,7-8H,2-3H2,1H3,(H,9,10)
InChIKeyMGUOMENGRCKXGF-UHFFFAOYSA-N
XLogP-1.77
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfonyl)propanoic acid?
The IUPAC name of 2-(2,3-dihydroxypropylsulfonyl)propanoic acid (CID 82180797) is 2-(2,3-dihydroxypropylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfonyl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfonyl)propanoic acid?
The InChIKey is MGUOMENGRCKXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S/c1-4(6(9)10)13(11,12)3-5(8)2-7/h4-5,7-8H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(2,3-dihydroxypropylsulfonyl)propanoic acid?
2-(2,3-dihydroxypropylsulfonyl)propanoic acid has a molecular weight of 212.22 g/mol, XLogP of -1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfonyl)propanoic acid is sourced from PubChem (CID 82180797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).