disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

C22H16I2Na2O5 — CID 134067319

IUPACdisodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESCI.CI.O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H12O5.2CH3I.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2*1-2;;/h1-10,21H,(H,23,24);2*1H3;;/q;;;2*+1/p-2
InChIKeyXLBWJPWZRPYBTO-UHFFFAOYSA-L
MW660.15 g/mol
LogP-1.89
Rot. Bonds2

About disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 134067319) has the molecular formula C22H16I2Na2O5 and a molecular weight of 660.15 g/mol. Its IUPAC name is disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namedisodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID134067319
Molecular FormulaC22H16I2Na2O5
Molecular Weight660.15 g/mol
Exact Mass659.89
IUPAC Namedisodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESCI.CI.O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H12O5.2CH3I.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2*1-2;;/h1-10,21H,(H,23,24);2*1H3;;/q;;;2*+1/p-2
InChIKeyXLBWJPWZRPYBTO-UHFFFAOYSA-L
XLogP-1.89
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.15
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 59113869
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
CID 175727431
CID 175727431

Frequently Asked Questions

What is the IUPAC name of disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate (CID 134067319) is disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate is CI.CI.O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is XLBWJPWZRPYBTO-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H12O5.2CH3I.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2*1-2;;/h1-10,21H,(H,23,24);2*1H3;;/q;;;2*+1/p-2.
What are the key properties of disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 660.15 g/mol, XLogP of -1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 134067319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).