Bromophenol Blue sodium salt, Technical grade

C19H10Br4NaO5S — CID 87071375

IUPAC—
SMILESO=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br.[Na]
InChIInChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);
InChIKeyDAJRABQGDAKTAY-UHFFFAOYSA-N
MW692.96 g/mol
LogP5.73
Rot. Bonds3

About Bromophenol Blue sodium salt, Technical grade

Bromophenol Blue sodium salt, Technical grade (PubChem CID 87071375) has the molecular formula C19H10Br4NaO5S and a molecular weight of 692.96 g/mol.

Molecular Properties

Compound NameBromophenol Blue sodium salt, Technical grade
PubChem CID87071375
Molecular FormulaC19H10Br4NaO5S
Molecular Weight692.96 g/mol
Exact Mass688.69
IUPAC Name—
SMILESO=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br.[Na]
InChIInChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);
InChIKeyDAJRABQGDAKTAY-UHFFFAOYSA-N
XLogP5.73
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Bromophenol Blue sodium salt, Technical grade?
The IUPAC name of Bromophenol Blue sodium salt, Technical grade (CID 87071375) is not available.
What is the SMILES notation for Bromophenol Blue sodium salt, Technical grade?
The canonical SMILES for Bromophenol Blue sodium salt, Technical grade is O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br.[Na].
What is the InChIKey of Bromophenol Blue sodium salt, Technical grade?
The InChIKey is DAJRABQGDAKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);.
What are the key properties of Bromophenol Blue sodium salt, Technical grade?
Bromophenol Blue sodium salt, Technical grade has a molecular weight of 692.96 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Bromophenol Blue sodium salt, Technical grade is sourced from PubChem (CID 87071375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).