4,4,5-trihydroxyhexane-2,3-disulfonic acid

C6H14O9S2 — CID 91365445

IUPAC4,4,5-trihydroxyhexane-2,3-disulfonic acid
SMILESCC(O)C(O)(O)C(C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H14O9S2/c1-3(16(10,11)12)5(17(13,14)15)6(8,9)4(2)7/h3-5,7-9H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyVOQIKYHRFRVQFV-UHFFFAOYSA-N
MW294.30 g/mol
LogP-2.42
Rot. Bonds5

About 4,4,5-trihydroxyhexane-2,3-disulfonic acid

4,4,5-trihydroxyhexane-2,3-disulfonic acid (PubChem CID 91365445) has the molecular formula C6H14O9S2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4,4,5-trihydroxyhexane-2,3-disulfonic acid.

Molecular Properties

Compound Name4,4,5-trihydroxyhexane-2,3-disulfonic acid
PubChem CID91365445
Molecular FormulaC6H14O9S2
Molecular Weight294.30 g/mol
Exact Mass294.01
IUPAC Name4,4,5-trihydroxyhexane-2,3-disulfonic acid
SMILESCC(O)C(O)(O)C(C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H14O9S2/c1-3(16(10,11)12)5(17(13,14)15)6(8,9)4(2)7/h3-5,7-9H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyVOQIKYHRFRVQFV-UHFFFAOYSA-N
XLogP-2.42
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4,4,5-trihydroxyhexane-2,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trihydroxyhexane-2,3-disulfonic acid?
The IUPAC name of 4,4,5-trihydroxyhexane-2,3-disulfonic acid (CID 91365445) is 4,4,5-trihydroxyhexane-2,3-disulfonic acid.
What is the SMILES notation for 4,4,5-trihydroxyhexane-2,3-disulfonic acid?
The canonical SMILES for 4,4,5-trihydroxyhexane-2,3-disulfonic acid is CC(O)C(O)(O)C(C(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 4,4,5-trihydroxyhexane-2,3-disulfonic acid?
The InChIKey is VOQIKYHRFRVQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O9S2/c1-3(16(10,11)12)5(17(13,14)15)6(8,9)4(2)7/h3-5,7-9H,1-2H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 4,4,5-trihydroxyhexane-2,3-disulfonic acid?
4,4,5-trihydroxyhexane-2,3-disulfonic acid has a molecular weight of 294.30 g/mol, XLogP of -2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trihydroxyhexane-2,3-disulfonic acid is sourced from PubChem (CID 91365445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).