methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate

C13H19NO11S — CID 42597612

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19NO11S/c1-5(15)22-8-9(23-6(2)16)11(24-7(3)17)13(26(14,19)20)25-10(8)12(18)21-4/h8-11,13H,1-4H3,(H2,14,19,20)/t8-,9-,10-,11+,13-/m0/s1
InChIKeyCYLSCOJEVMRAAT-OBBGECFZSA-N
MW397.36 g/mol
LogP-2.03
Rot. Bonds5

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate (PubChem CID 42597612) has the molecular formula C13H19NO11S and a molecular weight of 397.36 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate
PubChem CID42597612
Molecular FormulaC13H19NO11S
Molecular Weight397.36 g/mol
Exact Mass397.07
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19NO11S/c1-5(15)22-8-9(23-6(2)16)11(24-7(3)17)13(26(14,19)20)25-10(8)12(18)21-4/h8-11,13H,1-4H3,(H2,14,19,20)/t8-,9-,10-,11+,13-/m0/s1
InChIKeyCYLSCOJEVMRAAT-OBBGECFZSA-N
XLogP-2.03
TPSA174.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate (CID 42597612) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate?
The InChIKey is CYLSCOJEVMRAAT-OBBGECFZSA-N. The full InChI is InChI=1S/C13H19NO11S/c1-5(15)22-8-9(23-6(2)16)11(24-7(3)17)13(26(14,19)20)25-10(8)12(18)21-4/h8-11,13H,1-4H3,(H2,14,19,20)/t8-,9-,10-,11+,13-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate has a molecular weight of 397.36 g/mol, XLogP of -2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfamoyloxane-2-carboxylate is sourced from PubChem (CID 42597612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).