methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate

C22H15F3O8S2 — CID 176920041

IUPACmethyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C=O)OCc1ccsc1-2
InChIInChI=1S/C22H15F3O8S2/c1-30-18-7-13(12(9-26)5-19(18)33-35(28,29)22(23,24)25)14-8-17-16(6-15(14)21(27)31-2)20-11(10-32-17)3-4-34-20/h3-9H,10H2,1-2H3
InChIKeyCTGKSTVGFAJTJZ-UHFFFAOYSA-N
MW528.48 g/mol
LogP4.81
Rot. Bonds6

About methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate

methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate (PubChem CID 176920041) has the molecular formula C22H15F3O8S2 and a molecular weight of 528.48 g/mol. Its IUPAC name is methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate
PubChem CID176920041
Molecular FormulaC22H15F3O8S2
Molecular Weight528.48 g/mol
Exact Mass528.02
IUPAC Namemethyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C=O)OCc1ccsc1-2
InChIInChI=1S/C22H15F3O8S2/c1-30-18-7-13(12(9-26)5-19(18)33-35(28,29)22(23,24)25)14-8-17-16(6-15(14)21(27)31-2)20-11(10-32-17)3-4-34-20/h3-9H,10H2,1-2H3
InChIKeyCTGKSTVGFAJTJZ-UHFFFAOYSA-N
XLogP4.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate?
The IUPAC name of methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate (CID 176920041) is methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate.
What is the SMILES notation for methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate?
The canonical SMILES for methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate is COC(=O)c1cc2c(cc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C=O)OCc1ccsc1-2.
What is the InChIKey of methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate?
The InChIKey is CTGKSTVGFAJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O8S2/c1-30-18-7-13(12(9-26)5-19(18)33-35(28,29)22(23,24)25)14-8-17-16(6-15(14)21(27)31-2)20-11(10-32-17)3-4-34-20/h3-9H,10H2,1-2H3.
What are the key properties of methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate?
methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate has a molecular weight of 528.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate is sourced from PubChem (CID 176920041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).