Tos-pro-oh

C₁₂H₁₅NO₄SCAS 51077-01-1269.31 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfonamide

Properties

Molecular formula: C₁₂H₁₅NO₄S
Molar mass: 269.31 g/mol
Exact mass: 269.0722 Da
logP: 1.23Crippen estimate
Polar surface area: 74.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number

51077-01-1

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)O

InChIKey

CGPHGPCHVUSFFA-NSHDSACASA-N

InChI

InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1

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

Names and synonyms

1 names

(2S)-1-(4-Methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

Work with Tos-pro-oh

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

1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid147636-36-063 % similar N-[(4-Methylphenyl)sulfonyl]-L-glutamic acid4816-80-244 % similar N-Methyl-L-proline475-11-643 % similar 1-[(4-Methylphenyl)sulfonyl]piperazine27106-51-043 % similar N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide42137-88-243 % similar N-Benzyl-L-proline31795-93-442 % similar Tos-arg-oh1159-15-542 % similar N-Tosyl-2,5-dihydropyrrole16851-72-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(3,4-Dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid72678-92-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook