ChEBI


 17 16  0  0  0  0  0  0  0  0  1 V2000
   23.3143  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2170  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1196  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0222  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9249  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8275  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7301  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4381  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4117  -25.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5091  -24.5810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8755  -23.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6064  -23.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1426  -25.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <ID>
CHEBI:45599

> <NAME>
dodecyl hydrogen sulfate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45595; CHEBI:32953

> <SYNONYM>
sulfuric acid, monododecyl ester; monododecyl hydrogen sulfate; lauryl sulfuric acid; DODECYL SULFATE

> <IUPAC_NAME>
dodecyl hydrogen sulfate

> <FORMULA>
C12H26O4S

> <MASS>
266.39844

> <MONOISOTOPIC_MASS>
266.15518

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <INCHIKEY>
MOTZDAYCYVMXPC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1710530

> <CAS_REGISTRY_NUMBER>
151-41-7

> <GMELIN_REGISTRY_NUMBER>
220505

> <CHEMIDPLUS>
151-41-7

> <PDBECHEM_ACCESSION>
SDS

$$$$