chempirical

Isobutyl sulfosuccinic acid monosodium salt diester

C12H21NaO7SCAS 127-39-9332.34 g/mol

Open in Covalent MOL file
OOOOSO−OONa+
EsterSulfonic acid

Properties

Molecular formula
C12H21NaO7S
Molar mass
332.34 g/mol
Exact mass
332.0906 Da
logP
0.65Crippen estimate
Polar surface area
107.0 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
8

Identifiers

CAS number
127-39-9
SMILES
CC(C)COC(=O)CC(C(=O)OCC(C)C)S([O-])(=O)=O.[Na+]
InChIKey
FXZAUBIBKADOBA-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);

Weigh it out

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

Names and synonyms

19 names · show all
  • Butanedioic acid, 2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1)
  • Succinic acid, sulfo-, 1,4-diisobutyl ester, sodium salt
  • Aerosol IB
  • Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt
  • Succinic acid, sulfo-, diisobutyl ester, S-sodium salt
  • Alphasol IB
  • Manoxol IB
  • Sulfosuccinic acid diisobutyl ester sodium salt
  • Sodium 1,4-diisobutyl sulfosuccinate
  • Diisobutyl sodium sulfosuccinate
  • Monawet MB 70
  • Sodium diisobutyl sulfosuccinate
  • Diisobutyl 2-sulfobutane-1,4-dioate sodium salt
  • Monawet MB 45
  • Aerosol IB 45
  • Di-2-methylpropyl sulfosuccinate sodium salt
  • Monawet MB 100
  • Diisobutyl sodiosulfosuccinate
  • IB 45

Work with Isobutyl sulfosuccinic acid monosodium salt diester

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

Sodium bis(2-ethylhexyl) sulfosuccinate577-11-765 % similar Sodium di-n-octyl sulfosuccinate1639-66-363 % similar Isobutyl isovalerate589-59-349 % similar Butanedioic acid, 2-sulfo-, 4-[2-[2-[2-(dodecyloxy)ethoxy]ethoxy]ethyl] ester, sodium salt (1:2)40754-59-446 % similar Isobutyl isobutyrate97-85-841 % similar Diisobutyl adipate141-04-840 % similar Isobutyl propionate540-42-140 % similar Isobutyl butyrate539-90-240 % similar

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

Elsewhere

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