Daltroban

C16H16ClNO4SCAS 79094-20-5353.82 g/mol

Open in Covalent MOL file
NHSOOClOOH
Aryl halideCarboxylic acidSulfonamide

Properties

Molecular formula
C16H16ClNO4S
Molar mass
353.82 g/mol
Exact mass
353.0489 Da
logP
2.49Crippen estimate
Polar surface area
83.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
79094-20-5
SMILES
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O
InChIKey
IULOBWFWYDMECP-UHFFFAOYSA-N
InChI
InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)

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Work with Daltroban

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

Similar compounds

(4-Chlorophenyl)acetic acid1878-66-662 % similar 3-(4-Chlorophenyl)propanoic acid2019-34-349 % similar 2-(4-Chlorobenzenesulfonyl)acetic acid3405-89-848 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-648 % similar (3-Chlorophenyl)acetic acid1878-65-547 % similar 3,5-Dichlorobenzeneacetic acid51719-65-447 % similar 1,4-Benzenediacetic acid7325-46-446 % similar N-((4-Methylphenyl)sulfonyl)glycine1080-44-045 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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