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81128-54-3 | 1,4-Benzenediol, 2-pentadecyl-5-(phenylsulfonyl)-
CAS No: 81128-54-3 Catalog No: AG005GDO MDL No:
Product Description
Catalog Number:
AG005GDO
Chemical Name:
1,4-Benzenediol, 2-pentadecyl-5-(phenylsulfonyl)-
CAS Number:
81128-54-3
Molecular Formula:
C27H40O4S
Molecular Weight:
460.6691
IUPAC Name:
2-(benzenesulfonyl)-5-pentadecylbenzene-1,4-diol
InChI:
InChI=1S/C27H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23-21-26(29)27(22-25(23)28)32(30,31)24-19-16-14-17-20-24/h14,16-17,19-22,28-29H,2-13,15,18H2,1H3
InChI Key:
QZNVCBWESOZOBH-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCc1cc(O)c(cc1O)S(=O)(=O)c1ccccc1
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.265g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
460.673g/mol
Monoisotopic Mass:
460.265g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.4
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