deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate

C6H10O8S — CID 170905335

IUPACdeuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate
SMILES[2H]OS(=O)(=O)C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1/i/hD
InChIKeyYOMAOVCVRGQULE-ZJMMEKQKSA-N
MW243.21 g/mol
LogP-3.12
Rot. Bonds3

About deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate

deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate (PubChem CID 170905335) has the molecular formula C6H10O8S and a molecular weight of 243.21 g/mol. Its IUPAC name is deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate.

Molecular Properties

Compound Namedeuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate
PubChem CID170905335
Molecular FormulaC6H10O8S
Molecular Weight243.21 g/mol
Exact Mass243.02
IUPAC Namedeuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate
SMILES[2H]OS(=O)(=O)C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1/i/hD
InChIKeyYOMAOVCVRGQULE-ZJMMEKQKSA-N
XLogP-3.12
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate?
The IUPAC name of deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate (CID 170905335) is deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate.
What is the SMILES notation for deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate?
The canonical SMILES for deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate is [2H]OS(=O)(=O)C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate?
The InChIKey is YOMAOVCVRGQULE-ZJMMEKQKSA-N. The full InChI is InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1/i/hD.
What are the key properties of deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate?
deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate has a molecular weight of 243.21 g/mol, XLogP of -3.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate is sourced from PubChem (CID 170905335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).