bis(3-bromoaniline);sulfate

C12H12Br2N2O4S-2 — CID 20836379

IUPACbis(3-bromoaniline);sulfate
SMILESNc1cccc(Br)c1.Nc1cccc(Br)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H6BrN.H2O4S/c2*7-5-2-1-3-6(8)4-5;1-5(2,3)4/h2*1-4H,8H2;(H2,1,2,3,4)/p-2
InChIKeyWYLQFSFOYJALDW-UHFFFAOYSA-L
MW440.11 g/mol
LogP2.72
Rot. Bonds

About bis(3-bromoaniline);sulfate

bis(3-bromoaniline);sulfate (PubChem CID 20836379) has the molecular formula C12H12Br2N2O4S-2 and a molecular weight of 440.11 g/mol. Its IUPAC name is bis(3-bromoaniline);sulfate.

Molecular Properties

Compound Namebis(3-bromoaniline);sulfate
PubChem CID20836379
Molecular FormulaC12H12Br2N2O4S-2
Molecular Weight440.11 g/mol
Exact Mass437.89
IUPAC Namebis(3-bromoaniline);sulfate
SMILESNc1cccc(Br)c1.Nc1cccc(Br)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H6BrN.H2O4S/c2*7-5-2-1-3-6(8)4-5;1-5(2,3)4/h2*1-4H,8H2;(H2,1,2,3,4)/p-2
InChIKeyWYLQFSFOYJALDW-UHFFFAOYSA-L
XLogP2.72
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.11
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride
CID 159407379
lithium 3-bromobenzenesulfonate
CID 139842272
potassium 3-aminobenzenesulfonate
CID 23716245
3-bromoaniline;butanoic acid
CID 162142534
N-(3-aminophenyl)-3-bromo-N-methylbenzenesulfonamide
CID 61297692
3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione
CID 155735210
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075
benzene-1,3-diamine
CID 7935
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
N-(5-amino-2-chlorophenyl)-3-bromobenzenesulfonamide
CID 43550719

Frequently Asked Questions

What is the IUPAC name of bis(3-bromoaniline);sulfate?
The IUPAC name of bis(3-bromoaniline);sulfate (CID 20836379) is bis(3-bromoaniline);sulfate.
What is the SMILES notation for bis(3-bromoaniline);sulfate?
The canonical SMILES for bis(3-bromoaniline);sulfate is Nc1cccc(Br)c1.Nc1cccc(Br)c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(3-bromoaniline);sulfate?
The InChIKey is WYLQFSFOYJALDW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6BrN.H2O4S/c2*7-5-2-1-3-6(8)4-5;1-5(2,3)4/h2*1-4H,8H2;(H2,1,2,3,4)/p-2.
What are the key properties of bis(3-bromoaniline);sulfate?
bis(3-bromoaniline);sulfate has a molecular weight of 440.11 g/mol, XLogP of 2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromoaniline);sulfate is sourced from PubChem (CID 20836379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).