disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate

C20H6Br4Na2O4 — CID 59965239

IUPACdisodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)[c-]c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H7Br4O4.2Na/c21-8-5-11-15(9-3-1-2-4-10(9)20(26)27)12-7-13(22)17(25)16(24)19(12)28-18(11)14(23)6-8;;/h1-5,7H,(H,26,27);;/q-1;2*+1/p-1
InChIKeyVXPCHNFABLGDFH-UHFFFAOYSA-M
MW675.86 g/mol
LogP-0.21
Rot. Bonds2

About disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate

disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate (PubChem CID 59965239) has the molecular formula C20H6Br4Na2O4 and a molecular weight of 675.86 g/mol. Its IUPAC name is disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate.

Molecular Properties

Compound Namedisodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
PubChem CID59965239
Molecular FormulaC20H6Br4Na2O4
Molecular Weight675.86 g/mol
Exact Mass671.68
IUPAC Namedisodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)[c-]c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H7Br4O4.2Na/c21-8-5-11-15(9-3-1-2-4-10(9)20(26)27)12-7-13(22)17(25)16(24)19(12)28-18(11)14(23)6-8;;/h1-5,7H,(H,26,27);;/q-1;2*+1/p-1
InChIKeyVXPCHNFABLGDFH-UHFFFAOYSA-M
XLogP-0.21
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.86
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
The IUPAC name of disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate (CID 59965239) is disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate.
What is the SMILES notation for disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
The canonical SMILES for disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)[c-]c(Br)cc12.[Na+].[Na+].
What is the InChIKey of disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
The InChIKey is VXPCHNFABLGDFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H7Br4O4.2Na/c21-8-5-11-15(9-3-1-2-4-10(9)20(26)27)12-7-13(22)17(25)16(24)19(12)28-18(11)14(23)6-8;;/h1-5,7H,(H,26,27);;/q-1;2*+1/p-1.
What are the key properties of disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate has a molecular weight of 675.86 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate is sourced from PubChem (CID 59965239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).