(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid

C6H10O7S — CID 90132358

IUPAC(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid
SMILESO=C(O)C1C[C@@H](O)C(S(=O)(=O)O)CO1
InChIInChI=1S/C6H10O7S/c7-3-1-4(6(8)9)13-2-5(3)14(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4?,5?/m1/s1
InChIKeyNWQCYKLHQCOTMO-JYMNUSQCSA-N
MW226.21 g/mol
LogP-1.52
Rot. Bonds2

About (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid

(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid (PubChem CID 90132358) has the molecular formula C6H10O7S and a molecular weight of 226.21 g/mol. Its IUPAC name is (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid
PubChem CID90132358
Molecular FormulaC6H10O7S
Molecular Weight226.21 g/mol
Exact Mass226.01
IUPAC Name(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid
SMILESO=C(O)C1C[C@@H](O)C(S(=O)(=O)O)CO1
InChIInChI=1S/C6H10O7S/c7-3-1-4(6(8)9)13-2-5(3)14(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4?,5?/m1/s1
InChIKeyNWQCYKLHQCOTMO-JYMNUSQCSA-N
XLogP-1.52
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid?
The IUPAC name of (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid (CID 90132358) is (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid.
What is the SMILES notation for (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid?
The canonical SMILES for (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid is O=C(O)C1C[C@@H](O)C(S(=O)(=O)O)CO1.
What is the InChIKey of (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid?
The InChIKey is NWQCYKLHQCOTMO-JYMNUSQCSA-N. The full InChI is InChI=1S/C6H10O7S/c7-3-1-4(6(8)9)13-2-5(3)14(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4?,5?/m1/s1.
What are the key properties of (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid?
(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid has a molecular weight of 226.21 g/mol, XLogP of -1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid is sourced from PubChem (CID 90132358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).