Umi-77

C₁₈H₁₄BrNO₅S₂CAS 518303-20-3468.34 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Phenol Sulfide Sulfonamide

Properties

Molecular formula: C₁₈H₁₄BrNO₅S₂
Molar mass: 468.34 g/mol
Exact mass: 466.9497 Da
logP: 4.29Crippen estimate
Polar surface area: 103.7 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

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)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.93 (s, 1H), 7.87 (d, J = 7.7 Hz, 2H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.75 (d, J = 7.7 Hz, 2H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 5.30 (br s, 1H), 4.70 (br s, 1H), 3.81 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.0, 148.7, 139.7, 132.6, 130.7, 129.2, 128.1, 128.0, 128.0, 125.9, 125.9, 123.5, 123.3, 121.4, 117.4, 26.8.

[M + H]+

[M + H]+ Calcd for C18H15BrNO5S2 467.9570

[M + Na]+

[M + Na]+ Calcd for C18H14BrNNaO5S2 489.9389

[M − H]−

[M − H]− Calcd for C18H13BrNO5S2 465.9424

Elemental analysis

Anal. Calcd for C18H14BrNO5S2: C, 46.16; H, 3.01; N, 2.99; S, 13.69.

Weigh it out

Type any one amount. The others follow from the molar mass.

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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