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102568-17-2 | Hexanoic acid, 3,5,5-trimethyl-, 4-sulfophenyl ester
CAS No: 102568-17-2 Catalog No: AG0007Q7 MDL No:
Product Description
Catalog Number:
AG0007Q7
Chemical Name:
Hexanoic acid, 3,5,5-trimethyl-, 4-sulfophenyl ester
CAS Number:
102568-17-2
Molecular Formula:
C15H22O5S
Molecular Weight:
314.3972
IUPAC Name:
6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-sulfonate
InChI:
InChI=1S/C15H24O5S/c1-5-6-7-8-13(16)20-14-11(2)9-15(3,4)10-12(14)21(17,18)19/h10H,5-9H2,1-4H3,(H,17,18,19)/p-1
InChI Key:
KNTMDNDSJYJEKE-UHFFFAOYSA-M
SMILES:
CC(CC(C)(C)C)CC(=O)Oc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.127g/mol
Formal Charge:
-1
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.404g/mol
Monoisotopic Mass:
315.127g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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