Mrv0541 03071411312D          

  6  5  0  0  0  0            999 V2000
    4.2267   -0.8720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -1.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -1.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  2  0  0  0  0
M  END
> <ID>
CHEBI:17760

> <NAME>
methyl sulfate

> <DEFINITION>
An alkyl sulfate that is the monomethyl ester of sulfuric acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6982; CHEBI:14615; CHEBI:25259

> <SYNONYM>
Monomethyl sulfate; Methyl sulfate; methyl hydrogen sulfate

> <IUPAC_NAME>
methyl hydrogen sulfate

> <FORMULA>
CH4O4S; CH4O4S

> <MASS>
112.10500

> <MONOISOTOPIC_MASS>
111.98303

> <CHARGE>
0

> <SMILES>
COS(O)(=O)=O

> <INCHI>
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)

> <INCHIKEY>
JZMJDSHXVKJFKW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
75-93-4

> <REAXYS_REGISTRY_NUMBER>
1701229

> <CHEMIDPLUS>
75-93-4

> <KEGG_COMPOUND_ACCESSION>
C02704

> <METACYC_ACCESSION>
CPD-545

> <WIKIPEDIA_ACCESSION>
Methyl_bisulfate

> <PUBMED_CITATION>
23566920

$$$$