Mrv0541 09231410472D          

 13 12  0  0  0  0            999 V2000
    6.4529  -12.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673  -12.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818  -12.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963  -12.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107  -12.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251  -12.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397  -12.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4540  -12.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1685  -12.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8830  -12.5381    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4705  -13.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955  -11.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5975  -12.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <ID>
CHEBI:83089

> <NAME>
octylsulfamic acid

> <DEFINITION>
A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by an octyl group.

> <STAR>
3

> <IUPAC_NAME>
octylsulfamic acid

> <FORMULA>
C8H19NO3S

> <MASS>
209.30600

> <MONOISOTOPIC_MASS>
209.10856

> <CHARGE>
0

> <SMILES>
CCCCCCCCNS(O)(=O)=O

> <INCHI>
InChI=1S/C8H19NO3S/c1-2-3-4-5-6-7-8-9-13(10,11)12/h9H,2-8H2,1H3,(H,10,11,12)

> <INCHIKEY>
OGEUVWJPDIDHBN-UHFFFAOYSA-N

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