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88332-88-1 | Benzoic acid, 5-mercapto-2-nitro-, compd. with N,N-diethylethanamine(1:1)
CAS No: 88332-88-1 Catalog No: AG0047XF MDL No:
Product Description
Catalog Number:
AG0047XF
Chemical Name:
Benzoic acid, 5-mercapto-2-nitro-, compd. with N,N-diethylethanamine(1:1)
CAS Number:
88332-88-1
Molecular Formula:
C13H20N2O4S
Molecular Weight:
300.3739
IUPAC Name:
N,N-diethylethanamine;2-nitro-5-sulfanylbenzoic acid
InChI:
InChI=1S/C7H5NO4S.C6H15N/c9-7(10)5-3-4(13)1-2-6(5)8(11)12;1-4-7(5-2)6-3/h1-3,13H,(H,9,10);4-6H2,1-3H3
InChI Key:
XSJZKHVLGXERNW-UHFFFAOYSA-N
SMILES:
Sc1ccc(c(c1)C(=O)O)[N+](=O)[O-].CCN(CC)CC
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.114g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
300.373g/mol
Monoisotopic Mass:
300.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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