methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate

C13H14FNO5S — CID 155931029

IUPACmethyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccc(F)c2)[C@H]2[C@@H]1COS2(=O)=O
InChIInChI=1S/C13H14FNO5S/c1-19-13(16)11-9-6-20-21(17,18)12(9)10(15-11)7-3-2-4-8(14)5-7/h2-5,9-12,15H,6H2,1H3/t9-,10+,11+,12-/m1/s1
InChIKeyCCDARXCNYFMFLR-NOOOWODRSA-N
MW315.32 g/mol
LogP0.36
Rot. Bonds2

About methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate

methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate (PubChem CID 155931029) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate
PubChem CID155931029
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Namemethyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccc(F)c2)[C@H]2[C@@H]1COS2(=O)=O
InChIInChI=1S/C13H14FNO5S/c1-19-13(16)11-9-6-20-21(17,18)12(9)10(15-11)7-3-2-4-8(14)5-7/h2-5,9-12,15H,6H2,1H3/t9-,10+,11+,12-/m1/s1
InChIKeyCCDARXCNYFMFLR-NOOOWODRSA-N
XLogP0.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
The IUPAC name of methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate (CID 155931029) is methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate is COC(=O)[C@H]1N[C@@H](c2cccc(F)c2)[C@H]2[C@@H]1COS2(=O)=O.
What is the InChIKey of methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
The InChIKey is CCDARXCNYFMFLR-NOOOWODRSA-N. The full InChI is InChI=1S/C13H14FNO5S/c1-19-13(16)11-9-6-20-21(17,18)12(9)10(15-11)7-3-2-4-8(14)5-7/h2-5,9-12,15H,6H2,1H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6S,6aR)-6-(3-fluorophenyl)-1,1-dioxo-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate is sourced from PubChem (CID 155931029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).