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40412-06-4 | 2-(Thiophen-2-yl);ethyl 4-methylbenzenesulfonate
CAS No: 40412-06-4 Catalog No: AG003F50 MDL No:MFCD05150366
Product Description
Catalog Number:
AG003F50
Chemical Name:
2-(Thiophen-2-yl);ethyl 4-methylbenzenesulfonate
CAS Number:
40412-06-4
Molecular Formula:
C13H14O3S2
Molecular Weight:
282.3785
MDL Number:
MFCD05150366
IUPAC Name:
2-thiophen-2-ylethyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
InChI Key:
HLPRKWVEMYDPAU-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OCCc1cccs1
EC Number:
254-911-5
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.038g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.372g/mol
Monoisotopic Mass:
282.038g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| 2-(Thio-phen-2-yl)ethyl 4-methyl-benzene-sulfonate. | Acta crystallographica. Section E, Structure reports online 20110701 |
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