2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane

C47H44AlCl3O19S2 — CID 159068805

IUPAC2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane
SMILESC=O.C=O.COc1ccc(C(=O)c2ccccc2O)cc1O.COc1ccc(C(=O)c2ccccc2O)cc1OS(C)(=O)=O.COc1ccccc1OS(C)(=O)=O.Cl[Al](Cl)Cl.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H14O6S.C14H12O4.C8H10O4S.C8H4O3.2CH2O.Al.3ClH/c1-20-13-8-7-10(9-14(13)21-22(2,18)19)15(17)11-5-3-4-6-12(11)16;1-18-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15;1-11-7-5-3-4-6-8(7)12-13(2,9)10;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2;;;;/h3-9,16H,1-2H3;2-8,15-16H,1H3;3-6H,1-2H3;1-4H;2*1H2;;3*1H/q;;;;;;+3;;;/p-3
InChIKeyJZJQFNCGVYGWIC-UHFFFAOYSA-K
MW1110.32 g/mol
LogP7.66
Rot. Bonds11

About 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane

2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane (PubChem CID 159068805) has the molecular formula C47H44AlCl3O19S2 and a molecular weight of 1110.32 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane
PubChem CID159068805
Molecular FormulaC47H44AlCl3O19S2
Molecular Weight1110.32 g/mol
Exact Mass1108.08
IUPAC Name2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane
SMILESC=O.C=O.COc1ccc(C(=O)c2ccccc2O)cc1O.COc1ccc(C(=O)c2ccccc2O)cc1OS(C)(=O)=O.COc1ccccc1OS(C)(=O)=O.Cl[Al](Cl)Cl.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H14O6S.C14H12O4.C8H10O4S.C8H4O3.2CH2O.Al.3ClH/c1-20-13-8-7-10(9-14(13)21-22(2,18)19)15(17)11-5-3-4-6-12(11)16;1-18-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15;1-11-7-5-3-4-6-8(7)12-13(2,9)10;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2;;;;/h3-9,16H,1-2H3;2-8,15-16H,1H3;3-6H,1-2H3;1-4H;2*1H2;;3*1H/q;;;;;;+3;;;/p-3
InChIKeyJZJQFNCGVYGWIC-UHFFFAOYSA-K
XLogP7.66
TPSA286.77 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.32
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane with MolForge

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Related Compounds

(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114
(2-chlorophenyl)-(4-hydroxy-3-methoxyphenyl)methanone
CID 21459016
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
(3-ethoxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 69205784
(2-hydroxyphenyl) methanesulfonate
CID 13248339
(2-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
CID 114962795
3-hydroxy-4-methoxybenzoic acid
CID 12575
(3,4-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722768
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111
methanesulfonic acid;2-methoxyphenol
CID 71332079
2-methoxy-4-(2-methoxybenzoyl)benzaldehyde
CID 10825897

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane?
The IUPAC name of 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane (CID 159068805) is 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane.
What is the SMILES notation for 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane?
The canonical SMILES for 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane is C=O.C=O.COc1ccc(C(=O)c2ccccc2O)cc1O.COc1ccc(C(=O)c2ccccc2O)cc1OS(C)(=O)=O.COc1ccccc1OS(C)(=O)=O.Cl[Al](Cl)Cl.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane?
The InChIKey is JZJQFNCGVYGWIC-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H14O6S.C14H12O4.C8H10O4S.C8H4O3.2CH2O.Al.3ClH/c1-20-13-8-7-10(9-14(13)21-22(2,18)19)15(17)11-5-3-4-6-12(11)16;1-18-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15;1-11-7-5-3-4-6-8(7)12-13(2,9)10;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2;;;;/h3-9,16H,1-2H3;2-8,15-16H,1H3;3-6H,1-2H3;1-4H;2*1H2;;3*1H/q;;;;;;+3;;;/p-3.
What are the key properties of 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane?
2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane has a molecular weight of 1110.32 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;formaldehyde;[5-(2-hydroxybenzoyl)-2-methoxyphenyl] methanesulfonate;(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;(2-methoxyphenyl) methanesulfonate;trichloroalumane is sourced from PubChem (CID 159068805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).