(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid

C6H10O9S — CID 175954737

IUPAC(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H](O)[C@H](S(=O)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H10O9S/c7-1-2(8)4(16(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2+,3-,4-,6-/m1/s1
InChIKeyDNRLOXZSYXLZND-PTPXTALPSA-N
MW258.20 g/mol
LogP-3.23
Rot. Bonds2

About (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid

(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid (PubChem CID 175954737) has the molecular formula C6H10O9S and a molecular weight of 258.20 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid
PubChem CID175954737
Molecular FormulaC6H10O9S
Molecular Weight258.20 g/mol
Exact Mass258.00
IUPAC Name(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H](O)[C@H](S(=O)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H10O9S/c7-1-2(8)4(16(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2+,3-,4-,6-/m1/s1
InChIKeyDNRLOXZSYXLZND-PTPXTALPSA-N
XLogP-3.23
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-3.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid (CID 175954737) is (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid is O=C(O)[C@@H]1O[C@@H](O)[C@H](S(=O)(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid?
The InChIKey is DNRLOXZSYXLZND-PTPXTALPSA-N. The full InChI is InChI=1S/C6H10O9S/c7-1-2(8)4(16(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2+,3-,4-,6-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid?
(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid has a molecular weight of 258.20 g/mol, XLogP of -3.23, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid is sourced from PubChem (CID 175954737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).