acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury

C24H18Hg2O9 — CID 11979400

IUPACacetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
SMILESCC(=O)O.CC(=O)O.O=C1OC2(c3ccccc31)c1ccc(O)c([Hg])c1Oc1c2ccc(O)c1[Hg]
InChIInChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;
InChIKeyFSDDLCPXMSUUHP-UHFFFAOYSA-N
MW851.58 g/mol
LogP2.19
Rot. Bonds

About acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury

acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury (PubChem CID 11979400) has the molecular formula C24H18Hg2O9 and a molecular weight of 851.58 g/mol. Its IUPAC name is acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury.

Molecular Properties

Compound Nameacetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
PubChem CID11979400
Molecular FormulaC24H18Hg2O9
Molecular Weight851.58 g/mol
Exact Mass854.04
IUPAC Nameacetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
SMILESCC(=O)O.CC(=O)O.O=C1OC2(c3ccccc31)c1ccc(O)c([Hg])c1Oc1c2ccc(O)c1[Hg]
InChIInChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;
InChIKeyFSDDLCPXMSUUHP-UHFFFAOYSA-N
XLogP2.19
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.58
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury
CID 16683084
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650
3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 22946616
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
CID 14647123
(2',7'-dibromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury;hydrate
CID 4564401
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea
CID 162511997
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury?
The IUPAC name of acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury (CID 11979400) is acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury.
What is the SMILES notation for acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury?
The canonical SMILES for acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury is CC(=O)O.CC(=O)O.O=C1OC2(c3ccccc31)c1ccc(O)c([Hg])c1Oc1c2ccc(O)c1[Hg].
What is the InChIKey of acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury?
The InChIKey is FSDDLCPXMSUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;.
What are the key properties of acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury?
acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury has a molecular weight of 851.58 g/mol, XLogP of 2.19, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury is sourced from PubChem (CID 11979400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).