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158698-42-1 | 5-Pyrimidinemethanesulfonic acid, α,α-difluoro-1,2,3,4-tetrahydro-2,4-dioxo-
CAS No: 158698-42-1 Catalog No: AG001QR8 MDL No:
Product Description
Catalog Number:
AG001QR8
Chemical Name:
5-Pyrimidinemethanesulfonic acid, α,α-difluoro-1,2,3,4-tetrahydro-2,4-dioxo-
CAS Number:
158698-42-1
Molecular Formula:
C5H4F2N2O5S
Molecular Weight:
242.1575
IUPAC Name:
(2,4-dioxo-1H-pyrimidin-5-yl)-difluoromethanesulfonic acid
InChI:
InChI=1S/C5H4F2N2O5S/c6-5(7,15(12,13)14)2-1-8-4(11)9-3(2)10/h1H,(H,12,13,14)(H2,8,9,10,11)
InChI Key:
ANUTZYGVCHGSQK-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)[nH]cc1C(S(=O)(=O)O)(F)F
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.981g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
242.153g/mol
Monoisotopic Mass:
241.981g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
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