2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid

C6H12O7S — CID 14604294

IUPAC2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O7S/c7-4-3(1-2-14(10,11)12)13-6(9)5(4)8/h3-9H,1-2H2,(H,10,11,12)/t3-,4-,5-,6?/m1/s1
InChIKeySFRNVCVOAUHSFQ-JDJSBBGDSA-N
MW228.22 g/mol
LogP-2.30
Rot. Bonds3

About 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid

2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid (PubChem CID 14604294) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid
PubChem CID14604294
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O7S/c7-4-3(1-2-14(10,11)12)13-6(9)5(4)8/h3-9H,1-2H2,(H,10,11,12)/t3-,4-,5-,6?/m1/s1
InChIKeySFRNVCVOAUHSFQ-JDJSBBGDSA-N
XLogP-2.30
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid (CID 14604294) is 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid is O=S(=O)(O)CC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid?
The InChIKey is SFRNVCVOAUHSFQ-JDJSBBGDSA-N. The full InChI is InChI=1S/C6H12O7S/c7-4-3(1-2-14(10,11)12)13-6(9)5(4)8/h3-9H,1-2H2,(H,10,11,12)/t3-,4-,5-,6?/m1/s1.
What are the key properties of 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid?
2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid has a molecular weight of 228.22 g/mol, XLogP of -2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanesulfonic acid is sourced from PubChem (CID 14604294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).