[(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate

C7H14O9S2 — CID 91116372

IUPAC[(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1OC(O)[C@@H](O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C7H14O9S2/c1-17(10,11)14-3-4-6(16-18(2,12)13)5(8)7(9)15-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1
InChIKeyBEWXVVSTCMPKJX-JFRCYRBUSA-N
MW306.31 g/mol
LogP-2.61
Rot. Bonds5

About [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate

[(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate (PubChem CID 91116372) has the molecular formula C7H14O9S2 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
PubChem CID91116372
Molecular FormulaC7H14O9S2
Molecular Weight306.31 g/mol
Exact Mass306.01
IUPAC Name[(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1OC(O)[C@@H](O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C7H14O9S2/c1-17(10,11)14-3-4-6(16-18(2,12)13)5(8)7(9)15-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1
InChIKeyBEWXVVSTCMPKJX-JFRCYRBUSA-N
XLogP-2.61
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate (CID 91116372) is [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1OC(O)[C@@H](O)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
The InChIKey is BEWXVVSTCMPKJX-JFRCYRBUSA-N. The full InChI is InChI=1S/C7H14O9S2/c1-17(10,11)14-3-4-6(16-18(2,12)13)5(8)7(9)15-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1.
What are the key properties of [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
[(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate has a molecular weight of 306.31 g/mol, XLogP of -2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4,5-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 91116372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).