Ketcher 07061612112D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
   22.7815  -19.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6470  -19.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5125  -19.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3780  -19.4281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.2435  -19.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9146  -19.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8783  -18.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8777  -18.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  1  6  1  0     0  0
  7  4  2  0     0  0
  8  4  2  0     0  0
M  END
> <ID>
CHEBI:61958

> <NAME>
butane-1-sulfonic acid

> <DEFINITION>
An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl.

> <STAR>
3

> <SYNONYM>
n-butanesulphonic acid; n-butane-1-sulfonic acid; n-butane sulfonic acid; butanesulfonic acid; Butane-1-sulphonic acid; butane sulfonic acid; 1-Butanesulfonic acid

> <FORMULA>
C4H10O3S

> <MASS>
138.187

> <MONOISOTOPIC_MASS>
138.03507

> <CHARGE>
0

> <SMILES>
C(CCS(O)(=O)=O)C

> <INCHI>
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)

> <INCHIKEY>
QDHFHIQKOVNCNC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2386-47-2

> <REAXYS_REGISTRY_NUMBER>
1749086

> <CHEMIDPLUS>
2386-47-2

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