2,3,4,5,6-pentahydroxyhexanal;sulfurous acid

C6H14O9S — CID 135349987

IUPAC2,3,4,5,6-pentahydroxyhexanal;sulfurous acid
SMILESO=CC(O)C(O)C(O)C(O)CO.O=S(O)O
InChIInChI=1S/C6H12O6.H2O3S/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(2)3/h1,3-6,8-12H,2H2;(H2,1,2,3)
InChIKeyWIZUBLSTGMUPPH-UHFFFAOYSA-N
MW262.24 g/mol
LogP-3.70
Rot. Bonds5

About 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid

2,3,4,5,6-pentahydroxyhexanal;sulfurous acid (PubChem CID 135349987) has the molecular formula C6H14O9S and a molecular weight of 262.24 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;sulfurous acid
PubChem CID135349987
Molecular FormulaC6H14O9S
Molecular Weight262.24 g/mol
Exact Mass262.04
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;sulfurous acid
SMILESO=CC(O)C(O)C(O)C(O)CO.O=S(O)O
InChIInChI=1S/C6H12O6.H2O3S/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(2)3/h1,3-6,8-12H,2H2;(H2,1,2,3)
InChIKeyWIZUBLSTGMUPPH-UHFFFAOYSA-N
XLogP-3.70
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.24
LogP ≤ 5-3.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 88687962
CID 88687962
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid (CID 135349987) is 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid is O=CC(O)C(O)C(O)C(O)CO.O=S(O)O.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid?
The InChIKey is WIZUBLSTGMUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.H2O3S/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(2)3/h1,3-6,8-12H,2H2;(H2,1,2,3).
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid?
2,3,4,5,6-pentahydroxyhexanal;sulfurous acid has a molecular weight of 262.24 g/mol, XLogP of -3.70, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;sulfurous acid is sourced from PubChem (CID 135349987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).