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

C14H14F3NO5S — CID 155930919

IUPACmethyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2[C@@H]1COS2(=O)=O
InChIInChI=1S/C14H14F3NO5S/c1-22-13(19)11-9-6-23-24(20,21)12(9)10(18-11)7-2-4-8(5-3-7)14(15,16)17/h2-5,9-12,18H,6H2,1H3/t9-,10+,11+,12-/m1/s1
InChIKeyZUWIIEAQBPGLFM-NOOOWODRSA-N
MW365.33 g/mol
LogP1.24
Rot. Bonds2

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

methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate (PubChem CID 155930919) has the molecular formula C14H14F3NO5S and a molecular weight of 365.33 g/mol. Its IUPAC name is methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate
PubChem CID155930919
Molecular FormulaC14H14F3NO5S
Molecular Weight365.33 g/mol
Exact Mass365.05
IUPAC Namemethyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2[C@@H]1COS2(=O)=O
InChIInChI=1S/C14H14F3NO5S/c1-22-13(19)11-9-6-23-24(20,21)12(9)10(18-11)7-2-4-8(5-3-7)14(15,16)17/h2-5,9-12,18H,6H2,1H3/t9-,10+,11+,12-/m1/s1
InChIKeyZUWIIEAQBPGLFM-NOOOWODRSA-N
XLogP1.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.24
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)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-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)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
The IUPAC name of methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate (CID 155930919) is methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2[C@@H]1COS2(=O)=O.
What is the InChIKey of methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
The InChIKey is ZUWIIEAQBPGLFM-NOOOWODRSA-N. The full InChI is InChI=1S/C14H14F3NO5S/c1-22-13(19)11-9-6-23-24(20,21)12(9)10(18-11)7-2-4-8(5-3-7)14(15,16)17/h2-5,9-12,18H,6H2,1H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate?
methyl (3aS,4S,6S,6aR)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate has a molecular weight of 365.33 g/mol, XLogP of 1.24, 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)-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydrooxathiolo[3,4-c]pyrrole-4-carboxylate is sourced from PubChem (CID 155930919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).