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Home > Nitro Compounds > 893764-79-9
893764-79-9 | 4-(cyclopentylthio)-3-nitrobenzoic acid
CAS No: 893764-79-9 Catalog No: AG00JHJ3 MDL No:MFCD07658083
Product Description
Catalog Number:
AG00JHJ3
Chemical Name:
4-(cyclopentylthio)-3-nitrobenzoic acid
CAS Number:
893764-79-9
Molecular Formula:
C12H13NO4S
Molecular Weight:
267.3009
MDL Number:
MFCD07658083
IUPAC Name:
4-cyclopentylsulfanyl-3-nitrobenzoic acid
InChI:
InChI=1S/C12H13NO4S/c14-12(15)8-5-6-11(10(7-8)13(16)17)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
InChI Key:
QFRRVRJMPRJHQD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1SC1CCCC1)C(=O)O
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.057g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.299g/mol
Monoisotopic Mass:
267.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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