chempirical

Umi-77

C18H14BrNO5S2CAS 518303-20-3468.34 g/mol

Open in Covalent MOL file
OHSOOHHNSOOBr
Aryl halideCarboxylic acidPhenolSulfideSulfonamide

Properties

Molecular formula
C18H14BrNO5S2
Molar mass
468.34 g/mol
Exact mass
466.9497 Da
logP
4.29Crippen estimate
Polar surface area
103.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
518303-20-3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)SCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Br
InChIKey
WUGANDSUVKXMEC-UHFFFAOYSA-N
InChI
InChI=1S/C18H14BrNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)

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Work with Umi-77

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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