(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid

C6H12O9S — CID 166033866

IUPAC(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
SMILESO=S(=O)(O)C1(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O9S/c7-1-2-3(8)4(9)5(10)6(11,15-2)16(12,13)14/h2-5,7-11H,1H2,(H,12,13,14)/t2-,3+,4-,5+,6?/m1/s1
InChIKeyBWCYXTBCHPAVQY-YIDFTEPTSA-N
MW260.22 g/mol
LogP-4.01
Rot. Bonds2

About (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid

(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid (PubChem CID 166033866) has the molecular formula C6H12O9S and a molecular weight of 260.22 g/mol. Its IUPAC name is (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid.

Molecular Properties

Compound Name(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
PubChem CID166033866
Molecular FormulaC6H12O9S
Molecular Weight260.22 g/mol
Exact Mass260.02
IUPAC Name(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
SMILESO=S(=O)(O)C1(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O9S/c7-1-2-3(8)4(9)5(10)6(11,15-2)16(12,13)14/h2-5,7-11H,1H2,(H,12,13,14)/t2-,3+,4-,5+,6?/m1/s1
InChIKeyBWCYXTBCHPAVQY-YIDFTEPTSA-N
XLogP-4.01
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.22
LogP ≤ 5-4.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid?
The IUPAC name of (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid (CID 166033866) is (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid.
What is the SMILES notation for (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid?
The canonical SMILES for (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid is O=S(=O)(O)C1(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid?
The InChIKey is BWCYXTBCHPAVQY-YIDFTEPTSA-N. The full InChI is InChI=1S/C6H12O9S/c7-1-2-3(8)4(9)5(10)6(11,15-2)16(12,13)14/h2-5,7-11H,1H2,(H,12,13,14)/t2-,3+,4-,5+,6?/m1/s1.
What are the key properties of (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid?
(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid has a molecular weight of 260.22 g/mol, XLogP of -4.01, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid is sourced from PubChem (CID 166033866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).