chempirical

Lignin

C18H13N3Na2O8S2CAS 9005-53-2509.41 g/mol

Open in Covalent MOL file
ONHSOOO−OHNNSOOO−Na+Na+
AmideAzoPhenolSulfonic acid

Properties

Molecular formula
C18H13N3Na2O8S2
Molar mass
509.41 g/mol
Exact mass
508.9939 Da
logP
-3.26Crippen estimate
Polar surface area
188.4 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
5

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
9005-53-2
SMILES
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]
InChIKey
RLLNZXVKBYGKIP-UHFFFAOYSA-L
InChI
InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

Weigh it out

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

Names and synonyms

37 names · show all
  • Methyllignin
  • Native lignin
  • Protolignin
  • Reax 31
  • DHP lignin
  • Biolignin
  • Pepper lignin
  • Cellulase lignin
  • Acid-precipitable polymeric lignin
  • APPL
  • Ball-milled lignin
  • Protobind 100SA140
  • Sarkanda
  • JRS
  • Lignosuper A
  • Protobind 2000
  • Protobind 3000
  • LS 103 (lignin)
  • LS 103
  • PF 3035
  • PF 3035 (lignin)
  • Protobind 300
  • Protobind 2400
  • Protobind 4000
  • Protobind 5000
  • Protobind 6000
  • PC 1307
  • Lignophenol
  • High-purity lignin
  • DP 870
  • TCI-L 0082
  • Biosurfact 8000
  • Lignol HP-L
  • MN 1A
  • FP 250
  • FP 200
  • Amalin LPH

Work with Lignin

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

Brilliant black BN2519-30-475 % similar Red 2G3734-67-673 % similar Direct red 233441-14-361 % similar Direct orange 263626-36-655 % similar Sodium 4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonate (4:1)68504-35-848 % similar Amido black 10B1064-48-846 % similar C.I. Acid black 28005-03-646 % similar Direct blue 62602-46-244 % similar

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

Elsewhere

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