(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid

C6H12O9S — CID 166033888

IUPAC(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid
SMILESO=S(=O)(O)C1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12O9S/c7-1-2(8)4-3(9)5(10)6(11,15-4)16(12,13)14/h2-5,7-11H,1H2,(H,12,13,14)/t2-,3+,4-,5-,6?/m1/s1
InChIKeyMFFJNBDEULQINQ-CBPJZXOFSA-N
MW260.22 g/mol
LogP-4.01
Rot. Bonds3

About (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid

(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid (PubChem CID 166033888) has the molecular formula C6H12O9S and a molecular weight of 260.22 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid
PubChem CID166033888
Molecular FormulaC6H12O9S
Molecular Weight260.22 g/mol
Exact Mass260.02
IUPAC Name(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid
SMILESO=S(=O)(O)C1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12O9S/c7-1-2(8)4-3(9)5(10)6(11,15-4)16(12,13)14/h2-5,7-11H,1H2,(H,12,13,14)/t2-,3+,4-,5-,6?/m1/s1
InChIKeyMFFJNBDEULQINQ-CBPJZXOFSA-N
XLogP-4.01
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
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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Related Compounds

(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
CID 166033866
[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
CID 143025956
(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 141333861
(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-sulfonic acid
CID 166133374
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
(2R,3R,4S,5S)-2-decyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 57025902
(2S,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2-[(2R,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxyoxolane-2,3,4-triol
CID 123286402
(2R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3,4-tetrol
CID 130917800
(1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one
CID 46915975
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid?
The IUPAC name of (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid (CID 166033888) is (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid.
What is the SMILES notation for (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid?
The canonical SMILES for (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid is O=S(=O)(O)C1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid?
The InChIKey is MFFJNBDEULQINQ-CBPJZXOFSA-N. The full InChI is InChI=1S/C6H12O9S/c7-1-2(8)4-3(9)5(10)6(11,15-4)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 (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid?
(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid has a molecular weight of 260.22 g/mol, XLogP of -4.01, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid is sourced from PubChem (CID 166033888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).