disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate

C20H8Cl4Na2O4 — CID 71586754

IUPACdisodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
SMILESO=C1OC(c2ccc([O-])cc2)(c2ccc([O-])cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+]
InChIInChI=1S/C20H10Cl4O4.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10;;/h1-8,25-26H;;/q;2*+1/p-2
InChIKeySDOKJKPKCHVKIN-UHFFFAOYSA-L
MW500.07 g/mol
LogP-1.08
Rot. Bonds2

About disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate

disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate (PubChem CID 71586754) has the molecular formula C20H8Cl4Na2O4 and a molecular weight of 500.07 g/mol. Its IUPAC name is disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate.

Molecular Properties

Compound Namedisodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
PubChem CID71586754
Molecular FormulaC20H8Cl4Na2O4
Molecular Weight500.07 g/mol
Exact Mass497.90
IUPAC Namedisodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
SMILESO=C1OC(c2ccc([O-])cc2)(c2ccc([O-])cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+]
InChIInChI=1S/C20H10Cl4O4.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10;;/h1-8,25-26H;;/q;2*+1/p-2
InChIKeySDOKJKPKCHVKIN-UHFFFAOYSA-L
XLogP-1.08
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Tetrachlorofluorescein
CID 80424
Phenoltetrachlorophthalein
CID 69495
4,5,6,7-tetrachloro-3,3-bis(6-hydroxy[1,1'-biphenyl]-3-yl)-2-benzofuran-1(3H)-one
CID 276306
benzenesulfonic acid, 3,3'-(4,5,6,7-tetrachloro-3-oxo-1(3h)-isobenzofuranylidene)bis(6-hydroxy-, disodium salt
CID 199876
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy-, monosodium salt
CID 23674722
4,5,6,7-Tetrachloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate
CID 14746265
2-Fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 19354139
4-[1,1,1,3,3,3-Hexachloro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 19354141
[4-[4,5,6,7-Tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate
CID 19748330
[4-[4,5,6,7-Tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate
CID 19748340
4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one
CID 57154912
1-[2-[[Bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone
CID 58679036

Frequently Asked Questions

What is the IUPAC name of disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
The IUPAC name of disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate (CID 71586754) is disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate.
What is the SMILES notation for disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
The canonical SMILES for disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate is O=C1OC(c2ccc([O-])cc2)(c2ccc([O-])cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+].
What is the InChIKey of disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
The InChIKey is SDOKJKPKCHVKIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H10Cl4O4.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10;;/h1-8,25-26H;;/q;2*+1/p-2.
What are the key properties of disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate has a molecular weight of 500.07 g/mol, XLogP of -1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate is sourced from PubChem (CID 71586754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).