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158608-00-5 | Benzoic acid, 4-fluoro-3-(methylsulfonyl)-
CAS No: 158608-00-5 Catalog No: AG001QC6 MDL No:MFCD08458082
Product Description
Catalog Number:
AG001QC6
Chemical Name:
Benzoic acid, 4-fluoro-3-(methylsulfonyl)-
CAS Number:
158608-00-5
Molecular Formula:
C8H7FO4S
Molecular Weight:
218.2022
MDL Number:
MFCD08458082
IUPAC Name:
4-fluoro-3-methylsulfonylbenzoic acid
InChI:
InChI=1S/C8H7FO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:
ACHDHOLFQUPCNV-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)S(=O)(=O)C)F
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.005g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.198g/mol
Monoisotopic Mass:
218.005g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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