[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate

C21H17F3O8S — CID 87225986

IUPAC[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2OS(=O)(=O)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C21H17F3O8S/c1-28-17-10-13(11-18(29-2)20(17)30-3)19(25)14-9-12(15-5-4-8-31-15)6-7-16(14)32-33(26,27)21(22,23)24/h4-11H,1-3H3
InChIKeyOJPFDZDFCKAMTH-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.43
Rot. Bonds8

About [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate

[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate (PubChem CID 87225986) has the molecular formula C21H17F3O8S and a molecular weight of 486.42 g/mol. Its IUPAC name is [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate
PubChem CID87225986
Molecular FormulaC21H17F3O8S
Molecular Weight486.42 g/mol
Exact Mass486.06
IUPAC Name[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2OS(=O)(=O)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C21H17F3O8S/c1-28-17-10-13(11-18(29-2)20(17)30-3)19(25)14-9-12(15-5-4-8-31-15)6-7-16(14)32-33(26,27)21(22,23)24/h4-11H,1-3H3
InChIKeyOJPFDZDFCKAMTH-UHFFFAOYSA-N
XLogP4.43
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(furan-2-yl)-2-nitrophenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 25064957
[5-(furan-2-yl)-2-morpholin-4-ylphenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987585
[2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987812
[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987409
4-(furan-2-yl)-2-methoxybenzoic acid
CID 53224787
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
2-[4-methoxy-3-(trifluoromethoxy)phenyl]furan
CID 168525465
[4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171343056
[4-(furan-2-yl)-2,6-dimethoxyphenyl] benzoate
CID 58431996
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11200490
2-[4-(furan-2-yl)-2-methoxyphenoxy]acetamide
CID 168526436

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate (CID 87225986) is [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate is COc1cc(C(=O)c2cc(-c3ccco3)ccc2OS(=O)(=O)C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate?
The InChIKey is OJPFDZDFCKAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O8S/c1-28-17-10-13(11-18(29-2)20(17)30-3)19(25)14-9-12(15-5-4-8-31-15)6-7-16(14)32-33(26,27)21(22,23)24/h4-11H,1-3H3.
What are the key properties of [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate?
[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate has a molecular weight of 486.42 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87225986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).