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115345-38-5 | Benzenesulfonic acid, 5-[3-heptadecyl-4,5-dihydro-4-(1-methylethyl)-5-oxo-1H-pyrazol-1-yl]-2-phenoxy-
CAS No: 115345-38-5 Catalog No: AG000GM9 MDL No:
Product Description
Catalog Number:
AG000GM9
Chemical Name:
Benzenesulfonic acid, 5-[3-heptadecyl-4,5-dihydro-4-(1-methylethyl)-5-oxo-1H-pyrazol-1-yl]-2-phenoxy-
CAS Number:
115345-38-5
Molecular Formula:
C35H52N2O5S
Molecular Weight:
612.8628
IUPAC Name:
5-(3-heptadecyl-5-oxo-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
InChI:
InChI=1S/C35H52N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-34(28(2)3)35(38)37(36-31)29-25-26-32(33(27-29)43(39,40)41)42-30-22-19-18-20-23-30/h18-20,22-23,25-28,34H,4-17,21,24H2,1-3H3,(H,39,40,41)
InChI Key:
APZVAVHTQKZAOL-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C(C)C)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1
Properties
Complexity:
925
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
612.36g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
612.87g/mol
Monoisotopic Mass:
612.36g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3
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