chempirical

2-Methyl-5-nitrobenzenesulfonic acid

C7H7NO5SCAS 121-03-9217.19 g/mol

Open in Covalent MOL file
N+OO−SOOOH
NitroSulfonic acid

Properties

Molecular formula
C7H7NO5S
Molar mass
217.19 g/mol
Exact mass
217.0045 Da
Melting point
133.5 °C
logP
1.15Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
121-03-9
SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)

Weigh it out

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

Names and synonyms

8 names
  • Benzenesulfonic acid, 2-methyl-5-nitro-
  • o-Toluenesulfonic acid, 5-nitro-
  • p-Nitrotoluene-o-sulfonic acid
  • PNTOS
  • 4-Nitro-2-toluenesulfonic acid
  • 5-Nitro-o-toluenesulfonic acid
  • 5-Nitro-2-methylbenzenesulfonic acid
  • NSC 9580

Work with 2-Methyl-5-nitrobenzenesulfonic acid

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

4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-767 % similar 2-Methyl-5-nitrobenzenesulfonyl chloride121-02-865 % similar 2-Chloro-5-nitrobenzenesulfonic acid96-73-165 % similar 4-Nitroaniline-2-sulfonic acid96-75-365 % similar 2,4-Dinitrobenzenesulfonic acid89-02-164 % similar N,N,2-Trimethyl-5-nitrobenzenesulfonamide433695-36-462 % similar 4-Nitro-O-xylene99-51-458 % similar 5-Amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid119-72-257 % similar

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

Same formula

5-Sulfoanthranilic acid3577-63-7 4-Amino-2-sulfobenzoic acid527-76-4 2-Amino-4-sulfobenzoic acid98-43-1

Elsewhere

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