Octyl 5-N,N-diethylamino-2-phenylsulfonyl-2,4-pentadienoate

C₂₃H₃₅NO₄SCAS 98835-90-6421.60 g/mol

Open in Covalent MOL file

Alkene Ester Sulfone Tertiary amine

Properties

Molecular formula: C₂₃H₃₅NO₄S
Molar mass: 421.60 g/mol
Exact mass: 421.2287 Da
logP: 5.10Crippen estimate
Polar surface area: 63.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 14
Double bonds: Z, EE/Z, in SMILES order

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

98835-90-6

SMILES

CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)/S(=O)(=O)C1=CC=CC=C1

InChIKey

LBNUXTQQOXBRAR-QTAZYSQYSA-N

InChI

InChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3/b19-15+,22-18-

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Names and synonyms

1 names

Octyl (2Z,4E)-5-(diethylamino)-2-(phenylsulfonyl)penta-2,4-dienoate

Work with Octyl 5-N,N-diethylamino-2-phenylsulfonyl-2,4-pentadienoate

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

Hexyl benzoate6789-88-440 % similar Octyl benzoate94-50-840 % similar Amyl cinnamate3487-99-840 % similar Di-n-octyl phthalate117-84-039 % similar Pentyl benzoate2049-96-939 % similar Diheptyl phthalate3648-21-339 % similar Dihexyl phthalate84-75-339 % similar Dinonyl 1,2-benzenedicarboxylate84-76-439 % similar

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

Elsewhere

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