sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride

C12H9Br2NaO3S — CID 173085882

IUPACsodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(Br)c(-c2ccccc2)cc1Br.[H-].[Na+]
InChIInChI=1S/C12H8Br2O3S.Na.H/c13-10-7-12(18(15,16)17)11(14)6-9(10)8-4-2-1-3-5-8;;/h1-7H,(H,15,16,17);;/q;+1;-1
InChIKeyDGOKZKIJGMVQHN-UHFFFAOYSA-N
MW416.07 g/mol
LogP1.24
Rot. Bonds2

About sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride

sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride (PubChem CID 173085882) has the molecular formula C12H9Br2NaO3S and a molecular weight of 416.07 g/mol. Its IUPAC name is sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride
PubChem CID173085882
Molecular FormulaC12H9Br2NaO3S
Molecular Weight416.07 g/mol
Exact Mass413.85
IUPAC Namesodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(Br)c(-c2ccccc2)cc1Br.[H-].[Na+]
InChIInChI=1S/C12H8Br2O3S.Na.H/c13-10-7-12(18(15,16)17)11(14)6-9(10)8-4-2-1-3-5-8;;/h1-7H,(H,15,16,17);;/q;+1;-1
InChIKeyDGOKZKIJGMVQHN-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azulene-1-sulfonic acid
CID 159727462
2,5-dihydroxy-4-phenylbenzenesulfonic acid
CID 168873086
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
1-bromo-4-[4-bromo-2,5-bis(4-phenylphenyl)phenyl]-2,5-bis(4-phenylphenyl)benzene
CID 175787735
disodium;hydride;2-[(E)-2-(2-phenylphenyl)ethenyl]benzenesulfonic acid
CID 173092772
4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane
CID 174911967
5-fluoro-2-phenylbenzenesulfonic acid
CID 18324012
1-bromo-4-(4-bromo-3-phenylphenyl)sulfonyl-2-phenylbenzene
CID 59266839
1,4,5,8-tetrabromo-2,6-diphenylnaphthalene
CID 155342029
4-bromo-1-hydroxynaphthalene-2-sulfonic acid
CID 88757992
sodium 3,5-diphenylbenzenesulfonic acid
CID 54600742
3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
CID 21278689

Frequently Asked Questions

What is the IUPAC name of sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride?
The IUPAC name of sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride (CID 173085882) is sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride?
The canonical SMILES for sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride is O=S(=O)(O)c1cc(Br)c(-c2ccccc2)cc1Br.[H-].[Na+].
What is the InChIKey of sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride?
The InChIKey is DGOKZKIJGMVQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O3S.Na.H/c13-10-7-12(18(15,16)17)11(14)6-9(10)8-4-2-1-3-5-8;;/h1-7H,(H,15,16,17);;/q;+1;-1.
What are the key properties of sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride?
sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride has a molecular weight of 416.07 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173085882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).