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Home > Nitro Compounds > 747411-00-3
747411-00-3 | 2-[4-(methylsulfanyl)-3-nitrobenzoyl]benzoic acid
CAS No: 747411-00-3 Catalog No: AG019JG7 MDL No:MFCD05270840
Product Description
Catalog Number:
AG019JG7
Chemical Name:
2-[4-(methylsulfanyl)-3-nitrobenzoyl]benzoic acid
CAS Number:
747411-00-3
Molecular Formula:
C15H11NO5S
Molecular Weight:
317.3165
MDL Number:
MFCD05270840
IUPAC Name:
2-(4-methylsulfanyl-3-nitrobenzoyl)benzoic acid
InChI:
InChI=1S/C15H11NO5S/c1-22-13-7-6-9(8-12(13)16(20)21)14(17)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,18,19)
InChI Key:
CHERYECRDOGVEN-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1C(=O)O
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.036g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.315g/mol
Monoisotopic Mass:
317.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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