3,4-dibromo-2-nitrosobenzenesulfonic acid

C6H3Br2NO4S — CID 54407132

IUPAC3,4-dibromo-2-nitrosobenzenesulfonic acid
SMILESO=Nc1c(S(=O)(=O)O)ccc(Br)c1Br
InChIInChI=1S/C6H3Br2NO4S/c7-3-1-2-4(14(11,12)13)6(9-10)5(3)8/h1-2H,(H,11,12,13)
InChIKeyVRNDDGZFNNPRQW-UHFFFAOYSA-N
MW344.97 g/mol
LogP2.86
Rot. Bonds2

About 3,4-dibromo-2-nitrosobenzenesulfonic acid

3,4-dibromo-2-nitrosobenzenesulfonic acid (PubChem CID 54407132) has the molecular formula C6H3Br2NO4S and a molecular weight of 344.97 g/mol. Its IUPAC name is 3,4-dibromo-2-nitrosobenzenesulfonic acid.

Molecular Properties

Compound Name3,4-dibromo-2-nitrosobenzenesulfonic acid
PubChem CID54407132
Molecular FormulaC6H3Br2NO4S
Molecular Weight344.97 g/mol
Exact Mass342.81
IUPAC Name3,4-dibromo-2-nitrosobenzenesulfonic acid
SMILESO=Nc1c(S(=O)(=O)O)ccc(Br)c1Br
InChIInChI=1S/C6H3Br2NO4S/c7-3-1-2-4(14(11,12)13)6(9-10)5(3)8/h1-2H,(H,11,12,13)
InChIKeyVRNDDGZFNNPRQW-UHFFFAOYSA-N
XLogP2.86
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.97
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid
CID 91153241
2,6-dibromopyridine-3-sulfonic acid
CID 87775668
3,4-dibromo-2-fluorobenzenesulfonamide
CID 130822552
1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene
CID 21329001
4-bromo-2,5-dichlorobenzenesulfonic acid
CID 169337234
3,5-dibromo-4-nitrosobenzenesulfonate
CID 3272370
4-bromo-1-hydroxynaphthalene-2-sulfonic acid
CID 88757992
CID 102027878
CID 102027878
3-bromo-4-sulfophthalic acid
CID 151393529
3,4-dibromo-2-sulfanylbenzenesulfonyl chloride
CID 141094776
3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
CID 175532559
6-hydroxy-5-nitrosonaphthalene-1,3-disulfonic acid
CID 23422917

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-nitrosobenzenesulfonic acid?
The IUPAC name of 3,4-dibromo-2-nitrosobenzenesulfonic acid (CID 54407132) is 3,4-dibromo-2-nitrosobenzenesulfonic acid.
What is the SMILES notation for 3,4-dibromo-2-nitrosobenzenesulfonic acid?
The canonical SMILES for 3,4-dibromo-2-nitrosobenzenesulfonic acid is O=Nc1c(S(=O)(=O)O)ccc(Br)c1Br.
What is the InChIKey of 3,4-dibromo-2-nitrosobenzenesulfonic acid?
The InChIKey is VRNDDGZFNNPRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2NO4S/c7-3-1-2-4(14(11,12)13)6(9-10)5(3)8/h1-2H,(H,11,12,13).
What are the key properties of 3,4-dibromo-2-nitrosobenzenesulfonic acid?
3,4-dibromo-2-nitrosobenzenesulfonic acid has a molecular weight of 344.97 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-nitrosobenzenesulfonic acid is sourced from PubChem (CID 54407132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).