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Home > Nitro Compounds > 897377-12-7
897377-12-7 | 5-nitro-2-(propan-2-ylsulfanyl)benzoic acid
CAS No: 897377-12-7 Catalog No: AG01A4KE MDL No:MFCD12801130
Product Description
Catalog Number:
AG01A4KE
Chemical Name:
5-nitro-2-(propan-2-ylsulfanyl)benzoic acid
CAS Number:
897377-12-7
Molecular Formula:
C10H11NO4S
Molecular Weight:
241.2636
MDL Number:
MFCD12801130
IUPAC Name:
5-nitro-2-propan-2-ylsulfanylbenzoic acid
InChI:
InChI=1S/C10H11NO4S/c1-6(2)16-9-4-3-7(11(14)15)5-8(9)10(12)13/h3-6H,1-2H3,(H,12,13)
InChI Key:
FZIWBBRQFPNHAV-UHFFFAOYSA-N
SMILES:
CC(Sc1ccc(cc1C(=O)O)[N+](=O)[O-])C
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.041g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
241.261g/mol
Monoisotopic Mass:
241.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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