3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate

HCID 317686

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Basic information

CAS: 781-03-3
Standard SMILES: C=C(C)CCOS(=O)(=O)c1ccc(C)cc1
InChIKey: KKRCXGGGEPQALO-UHFFFAOYSA-N
Molecular formula: C12H16O3S
Average molar mass: 240.32 g/mol
Monoisotopic mass: 240.08201537

Names & identifiers

Preferred name: 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate
IUPAC: 3-methylbut-3-enyl 4-methylbenzenesulfonate
English name: 1-methyl-4-(3-methylbut-3-enoxysulfonyl)benzene
Molecular formula: C12H16O3S
Molecular weight: 0

Names & synonyms

781-03-33-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonateDTXSID80312173RefChem:281068DTXCID802632973-methylbut-3-enyl 4-methylbenzenesulfonate3-METHYLBUT-3-EN-1-YL 4-METHYLBENZENESULFONATE3-Buten-1-ol,3-methyl-, 1-(4-methylbenzenesulfonate)isopentenyl tosylateNSC250986starbld0023881SCHEMBL3215490

Show more names

1-methyl-4-(3-methylbut-3-enoxysulfonyl)benzene1-Methyl-4-(3-methylbutane-3-phenoxysulfonyl)benzene3-Buten-1-ol, 3-methyl-, 1-(4-methylbenzenesulfonate)

KKRCXGGGEPQALO-UHFFFAOYSA-N3-methyl-3-butene-1-yl tosylateAKOS030255066NSC-250986DS-014118EN300-70662713-METHYL-3-BUTEN-1-OL, 4-METHYLBENZENESULFONATE

Database identifiers

CAS: 781-03-3
PubChem CID: 317686
DTXSID: DTXSID80312173
Nikkaji: J2.259.172J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 319

Physicochemical properties

solubility: soluble in Chloroform, DCM, Ethyl Acetate
form: Liquid
color: Yellow

Chemistry & industry

Applications

UsesIsopentenyl Tosylate is an intermediate in the synthesis of Isopentenyl Pyrophosphate Triammonium Salt (I821850) which is used for the preparation of antitumor agents phosphohalohydrins.