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Home > Nitro Compounds > 346597-52-2
346597-52-2 | 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoic acid
CAS No: 346597-52-2 Catalog No: AG019GGB MDL No:MFCD01809949
Product Description
Catalog Number:
AG019GGB
Chemical Name:
4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoic acid
CAS Number:
346597-52-2
Molecular Formula:
C14H8N2O4S2
Molecular Weight:
332.3543
MDL Number:
MFCD01809949
IUPAC Name:
4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoic acid
InChI:
InChI=1S/C14H8N2O4S2/c17-13(18)8-5-6-12(10(7-8)16(19)20)22-14-15-9-3-1-2-4-11(9)21-14/h1-7H,(H,17,18)
InChI Key:
GHYVZVBVSVKCPI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1Sc1nc2c(s1)cccc2)C(=O)O
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.993g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.348g/mol
Monoisotopic Mass:
331.993g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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