bismuth tris(2-carboxy-4-chlorophenolate)

C21H12BiCl3O9 — CID 54734267

IUPACbismuth tris(2-carboxy-4-chlorophenolate)
SMILESO=C(O)c1cc(Cl)ccc1[O-].O=C(O)c1cc(Cl)ccc1[O-].O=C(O)c1cc(Cl)ccc1[O-].[Bi+3]
InChIInChI=1S/3C7H5ClO3.Bi/c3*8-4-1-2-6(9)5(3-4)7(10)11;/h3*1-3,9H,(H,10,11);/q;;;+3/p-3
InChIKeyONQBGIDTDVHEFC-UHFFFAOYSA-K
MW723.66 g/mol
LogP2.95
Rot. Bonds3

About bismuth tris(2-carboxy-4-chlorophenolate)

bismuth tris(2-carboxy-4-chlorophenolate) (PubChem CID 54734267) has the molecular formula C21H12BiCl3O9 and a molecular weight of 723.66 g/mol. Its IUPAC name is bismuth tris(2-carboxy-4-chlorophenolate).

Molecular Properties

Compound Namebismuth tris(2-carboxy-4-chlorophenolate)
PubChem CID54734267
Molecular FormulaC21H12BiCl3O9
Molecular Weight723.66 g/mol
Exact Mass721.94
IUPAC Namebismuth tris(2-carboxy-4-chlorophenolate)
SMILESO=C(O)c1cc(Cl)ccc1[O-].O=C(O)c1cc(Cl)ccc1[O-].O=C(O)c1cc(Cl)ccc1[O-].[Bi+3]
InChIInChI=1S/3C7H5ClO3.Bi/c3*8-4-1-2-6(9)5(3-4)7(10)11;/h3*1-3,9H,(H,10,11);/q;;;+3/p-3
InChIKeyONQBGIDTDVHEFC-UHFFFAOYSA-K
XLogP2.95
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.66
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 4-chloro-2-[(4-chlorophenyl)carbamoyl]phenolate
CID 102504156
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
sodium 2,4-dicarboxyphenolate
CID 159837316
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
2-acetyl-5-chlorobenzoic acid
CID 11229391
2-carbamoyl-5-chlorobenzoic acid
CID 57087443
2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid
CID 162373271
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-chloro-2-(2,5-dichlorophenyl)benzoic acid
CID 39233778
2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate
CID 135582491

Frequently Asked Questions

What is the IUPAC name of bismuth tris(2-carboxy-4-chlorophenolate)?
The IUPAC name of bismuth tris(2-carboxy-4-chlorophenolate) (CID 54734267) is bismuth tris(2-carboxy-4-chlorophenolate).
What is the SMILES notation for bismuth tris(2-carboxy-4-chlorophenolate)?
The canonical SMILES for bismuth tris(2-carboxy-4-chlorophenolate) is O=C(O)c1cc(Cl)ccc1[O-].O=C(O)c1cc(Cl)ccc1[O-].O=C(O)c1cc(Cl)ccc1[O-].[Bi+3].
What is the InChIKey of bismuth tris(2-carboxy-4-chlorophenolate)?
The InChIKey is ONQBGIDTDVHEFC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H5ClO3.Bi/c3*8-4-1-2-6(9)5(3-4)7(10)11;/h3*1-3,9H,(H,10,11);/q;;;+3/p-3.
What are the key properties of bismuth tris(2-carboxy-4-chlorophenolate)?
bismuth tris(2-carboxy-4-chlorophenolate) has a molecular weight of 723.66 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth tris(2-carboxy-4-chlorophenolate) is sourced from PubChem (CID 54734267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).