[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate

C15H21NO9S2 — CID 98535617

IUPAC[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
SMILESCO[C@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C15H21NO9S2/c1-22-15-13(25-27(3,20)21)12(24-26(2,18)19)11(9-23-15)16-14(17)10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3,(H,16,17)/t11-,12-,13-,15+/m1/s1
InChIKeyUWDUPLJVBOJTCD-BHPKHCPMSA-N
MW423.47 g/mol
LogP-0.52
Rot. Bonds7

About [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate

[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate (PubChem CID 98535617) has the molecular formula C15H21NO9S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
PubChem CID98535617
Molecular FormulaC15H21NO9S2
Molecular Weight423.47 g/mol
Exact Mass423.07
IUPAC Name[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
SMILESCO[C@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C15H21NO9S2/c1-22-15-13(25-27(3,20)21)12(24-26(2,18)19)11(9-23-15)16-14(17)10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3,(H,16,17)/t11-,12-,13-,15+/m1/s1
InChIKeyUWDUPLJVBOJTCD-BHPKHCPMSA-N
XLogP-0.52
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
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 [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate?
The IUPAC name of [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate (CID 98535617) is [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate?
The canonical SMILES for [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate is CO[C@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate?
The InChIKey is UWDUPLJVBOJTCD-BHPKHCPMSA-N. The full InChI is InChI=1S/C15H21NO9S2/c1-22-15-13(25-27(3,20)21)12(24-26(2,18)19)11(9-23-15)16-14(17)10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3,(H,16,17)/t11-,12-,13-,15+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate?
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate has a molecular weight of 423.47 g/mol, XLogP of -0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate is sourced from PubChem (CID 98535617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).