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Home > Nitro Compounds > 352523-83-2
352523-83-2 | 4-(cyclohexylthio)-3-nitrobenzoic acid
CAS No: 352523-83-2 Catalog No: AG00JHI3 MDL No:MFCD00683245
Product Description
Catalog Number:
AG00JHI3
Chemical Name:
4-(cyclohexylthio)-3-nitrobenzoic acid
CAS Number:
352523-83-2
Molecular Formula:
C13H15NO4S
Molecular Weight:
281.3275
MDL Number:
MFCD00683245
IUPAC Name:
4-cyclohexylsulfanyl-3-nitrobenzoic acid
InChI:
InChI=1S/C13H15NO4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
InChI Key:
QBNAVGCTRZCBGQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1SC1CCCCC1)C(=O)O
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.072g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.326g/mol
Monoisotopic Mass:
281.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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