Marvin  12150514322D          

 14 15  0  0  0  0            999 V2000
    0.0510    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.5598    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.0675    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
 11  2  1  0  0  0  0
  7  6  2  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <ID>
CHEBI:44229

> <NAME>
naphthalene-2-sulfonic acid

> <DEFINITION>
A naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44225; CHEBI:30894

> <SYNONYM>
naphthalene-2-sulphonic acid; Naphthalene-2-sulfonate; beta-naphthylsulfonic acid; beta-naphthalenesulfonic acid; 2-NAPHTHALENESULFONIC ACID; 2-naphthalenesulfonic acid

> <IUPAC_NAME>
naphthalene-2-sulfonic acid

> <FORMULA>
C10H8O3S

> <MASS>
208.23472

> <MONOISOTOPIC_MASS>
208.01942

> <CHARGE>
0

> <SMILES>
OS(=O)(=O)c1ccc2ccccc2c1

> <INCHI>
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

> <INCHIKEY>
KVBGVZZKJNLNJU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1955756

> <CAS_REGISTRY_NUMBER>
120-18-3

> <GMELIN_REGISTRY_NUMBER>
83920

> <REAXYS_REGISTRY_NUMBER>
1955756

> <CHEMIDPLUS>
120-18-3

> <DRUGBANK_ACCESSION>
DB08254

> <KEGG_COMPOUND_ACCESSION>
C16202

> <PDBECHEM_ACCESSION>
NAS

> <PUBMED_CITATION>
24645539; 25080254

$$$$