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Home Sulfos Methyl Benzenesulfonate

Methyl Benzenesulfonate

CAS No.:
80-18-2
Catalog Number:
AG00358L
Molecular Formula:
C7H8O3S
Molecular Weight:
172.2016
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
25g
95%
In Stock USA
United States
$54
- +
100g
95%
In Stock USA
United States
$110
- +
500g
95%
In Stock USA
United States
$294
- +
Product Description
Catalog Number:
AG00358L
Chemical Name:
Methyl Benzenesulfonate
CAS Number:
80-18-2
Molecular Formula:
C7H8O3S
Molecular Weight:
172.2016
MDL Number:
MFCD00014737
IUPAC Name:
methyl benzenesulfonate
InChI:
InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChI Key:
CZXGXYBOQYQXQD-UHFFFAOYSA-N
SMILES:
COS(=O)(=O)c1ccccc1
EC Number:
201-256-8
UNII:
69X50842RM
NSC Number:
3214
Properties
Complexity:
196  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.019g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.198g/mol
Monoisotopic Mass:
172.019g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
Literature
Title Journal
Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110101
Correlation analyses for bimolecular nucleophilic substitution reactions of chloroacetanilide herbicides and their structural analogs with environmentally relevant nucleophiles. Environmental toxicology and chemistry 20051001
Properties