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Home > Nitro Compounds > 1019562-00-5
1019562-00-5 | 2-(butan-2-ylsulfanyl)-5-nitrobenzoic acid
CAS No: 1019562-00-5 Catalog No: AG01A4Z3 MDL No:MFCD11136032
Product Description
Catalog Number:
AG01A4Z3
Chemical Name:
2-(butan-2-ylsulfanyl)-5-nitrobenzoic acid
CAS Number:
1019562-00-5
Molecular Formula:
C11H13NO4S
Molecular Weight:
255.2902
MDL Number:
MFCD11136032
IUPAC Name:
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
InChI:
InChI=1S/C11H13NO4S/c1-3-7(2)17-10-5-4-8(12(15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChI Key:
GPRYRJVEHJCQGG-UHFFFAOYSA-N
SMILES:
CCC(Sc1ccc(cc1C(=O)O)[N+](=O)[O-])C
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.057g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.288g/mol
Monoisotopic Mass:
255.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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