difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid

C20H16F2O8S — CID 72625920

IUPACdifluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid
SMILESCOc1c(C(=O)C=Cc2cccc(C(F)(F)S(=O)(=O)O)c2)c(O)c(OC)c2occc12
InChIInChI=1S/C20H16F2O8S/c1-28-17-13-8-9-30-18(13)19(29-2)16(24)15(17)14(23)7-6-11-4-3-5-12(10-11)20(21,22)31(25,26)27/h3-10,24H,1-2H3,(H,25,26,27)
InChIKeyVQCIVJUUGAUZOL-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.99
Rot. Bonds7

About difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid

difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid (PubChem CID 72625920) has the molecular formula C20H16F2O8S and a molecular weight of 454.40 g/mol. Its IUPAC name is difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid
PubChem CID72625920
Molecular FormulaC20H16F2O8S
Molecular Weight454.40 g/mol
Exact Mass454.05
IUPAC Namedifluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid
SMILESCOc1c(C(=O)C=Cc2cccc(C(F)(F)S(=O)(=O)O)c2)c(O)c(OC)c2occc12
InChIInChI=1S/C20H16F2O8S/c1-28-17-13-8-9-30-18(13)19(29-2)16(24)15(17)14(23)7-6-11-4-3-5-12(10-11)20(21,22)31(25,26)27/h3-10,24H,1-2H3,(H,25,26,27)
InChIKeyVQCIVJUUGAUZOL-UHFFFAOYSA-N
XLogP3.99
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate
CID 142804053
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 72625948
(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 166738220
(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 156702978
1-(4-hydroxy-6-methoxy-1-benzofuran-7-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74033529
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 74819196
(E)-1-(4-hydroxy-6-methoxy-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23251200
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497

Frequently Asked Questions

What is the IUPAC name of difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid?
The IUPAC name of difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid (CID 72625920) is difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid.
What is the SMILES notation for difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid?
The canonical SMILES for difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid is COc1c(C(=O)C=Cc2cccc(C(F)(F)S(=O)(=O)O)c2)c(O)c(OC)c2occc12.
What is the InChIKey of difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid?
The InChIKey is VQCIVJUUGAUZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O8S/c1-28-17-13-8-9-30-18(13)19(29-2)16(24)15(17)14(23)7-6-11-4-3-5-12(10-11)20(21,22)31(25,26)27/h3-10,24H,1-2H3,(H,25,26,27).
What are the key properties of difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid?
difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid has a molecular weight of 454.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 72625920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).