CAS 23418-85-1|but-3-yn-1-yl 4-methylbenzenesulfonate|but-3-yn-1-yl 4-methylbenzene-1-sulfonate|3-Butynyl p-toluenesulfonate|3-(1-Butynyl)-4-toluenesulphonate 98%|3-Butynyl p-toluenesulfonate|对甲苯...

General Information

Structure

Molecular Formula

C₁₁H₁₂O₃S

Molecular Mass

224.27618

Exact Mass

224.05071524

Charge

InChI

InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

InChIKey

STOASOOVVADOKH-UHFFFAOYSA-N

Canonic Smiles

C#CCCOS(=O)(=O)c1ccc(cc1)C

Isomeric Smiles

Cc1ccc(cc1)S(=O)(=O)OCCC#C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.562279

LogD (pH = 7.4)

2.562279

Log P

2.562279

Molar Refractivity

58.5392

Polarizability

23.19526

Polar Surface Area

43.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

but-3-yn-1-yl 4-methylbenzenesulfonate

IUPAC name

but-3-yn-1-yl 4-methylbenzene-1-sulfonate

Synonyms

3-Butynyl p-toluenesulfonate3-(1-Butynyl)-4-toluenesulphonate 98%3-Butynyl p-toluenesulfonate对甲苯磺酸 3-丁炔酯3-Butyn-1-ol 1-(4-Methylbenzenesulfonate)3-Butyn-1-ol p-Toluenesulfonate3-Butyn-1-ol Tosylate3-Butynyl Tosylate4-p-Tolylsulfonyloxy-1-butyneNSC 1160624-Tosyloxy-1-butyne4-Methylbenzenesulfonic Acid 3-butynyl Ester3-Butyn-1-yl p-Toluenesulfonate3-丁炔基对甲苯磺酸酯But-3-yn-1-yl 4-methylbenzenesulfonate

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Beilstein Number