disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate

C12H6Br2Na2O6S2 — CID 19803159

IUPACdisodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-c2ccc(Br)c(S(=O)(=O)[O-])c2)ccc1Br.[Na+].[Na+]
InChIInChI=1S/C12H8Br2O6S2.2Na/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20;;/h1-6H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyGGSQMTURMZESFC-UHFFFAOYSA-L
MW516.10 g/mol
LogP-3.31
Rot. Bonds3

About disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate

disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate (PubChem CID 19803159) has the molecular formula C12H6Br2Na2O6S2 and a molecular weight of 516.10 g/mol. Its IUPAC name is disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate
PubChem CID19803159
Molecular FormulaC12H6Br2Na2O6S2
Molecular Weight516.10 g/mol
Exact Mass513.78
IUPAC Namedisodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(-c2ccc(Br)c(S(=O)(=O)[O-])c2)ccc1Br.[Na+].[Na+]
InChIInChI=1S/C12H8Br2O6S2.2Na/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20;;/h1-6H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyGGSQMTURMZESFC-UHFFFAOYSA-L
XLogP-3.31
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.10
LogP ≤ 5-3.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate?
The IUPAC name of disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate (CID 19803159) is disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate.
What is the SMILES notation for disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate?
The canonical SMILES for disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate is O=S(=O)([O-])c1cc(-c2ccc(Br)c(S(=O)(=O)[O-])c2)ccc1Br.[Na+].[Na+].
What is the InChIKey of disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate?
The InChIKey is GGSQMTURMZESFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8Br2O6S2.2Na/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20;;/h1-6H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate?
disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate has a molecular weight of 516.10 g/mol, XLogP of -3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate is sourced from PubChem (CID 19803159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).