2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid

C6H17O15PS — CID 174408519

IUPAC2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=P(O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C6H12O7.H3O4P.H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-5(2,3)4/h2-5,7-11H,1H2,(H,12,13);(H3,1,2,3,4);(H2,1,2,3,4)
InChIKeyBBBYTPMNYJARBP-UHFFFAOYSA-N
MW392.23 g/mol
LogP-5.07
Rot. Bonds5

About 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid

2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid (PubChem CID 174408519) has the molecular formula C6H17O15PS and a molecular weight of 392.23 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid
PubChem CID174408519
Molecular FormulaC6H17O15PS
Molecular Weight392.23 g/mol
Exact Mass392.00
IUPAC Name2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=P(O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C6H12O7.H3O4P.H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-5(2,3)4/h2-5,7-11H,1H2,(H,12,13);(H3,1,2,3,4);(H2,1,2,3,4)
InChIKeyBBBYTPMNYJARBP-UHFFFAOYSA-N
XLogP-5.07
TPSA290.81 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.23
LogP ≤ 5-5.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid
CID 173294441
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid (CID 174408519) is 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid is O=C(O)C(O)C(O)C(O)C(O)CO.O=P(O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid?
The InChIKey is BBBYTPMNYJARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7.H3O4P.H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-5(2,3)4/h2-5,7-11H,1H2,(H,12,13);(H3,1,2,3,4);(H2,1,2,3,4).
What are the key properties of 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid?
2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid has a molecular weight of 392.23 g/mol, XLogP of -5.07, 5 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid is sourced from PubChem (CID 174408519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).