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20020-27-3 | Methanesulfonic acid, 2-phenylethyl ester
CAS No: 20020-27-3 Catalog No: AG002CLS MDL No:MFCD01715258
Product Description
Catalog Number:
AG002CLS
Chemical Name:
Methanesulfonic acid, 2-phenylethyl ester
CAS Number:
20020-27-3
Molecular Formula:
C9H12O3S
Molecular Weight:
200.2548
MDL Number:
MFCD01715258
IUPAC Name:
2-phenylethyl methanesulfonate
InChI:
InChI=1S/C9H12O3S/c1-13(10,11)12-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI Key:
NCLPKLKVZDQOFW-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)OCCc1ccccc1
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.051g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.252g/mol
Monoisotopic Mass:
200.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| On the role of alkylating mechanisms, O-alkylation and DNA-repair in genotoxicity and mutagenicity of alkylating methanesulfonates of widely varying structures in bacterial systems. | Chemico-biological interactions 20010731 |
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