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100565-83-1 | 1-Heptadecanol, 1-(4-methylbenzenesulfonate)
CAS No: 100565-83-1 Catalog No: AG0002CI MDL No:
Product Description
Catalog Number:
AG0002CI
Chemical Name:
1-Heptadecanol, 1-(4-methylbenzenesulfonate)
CAS Number:
100565-83-1
Molecular Formula:
C24H44O4S
Molecular Weight:
428.6688
IUPAC Name:
heptadecan-1-ol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C17H36O.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-6-2-4-7(5-3-6)11(8,9)10/h18H,2-17H2,1H3;2-5H,1H3,(H,8,9,10)
InChI Key:
VKYHNLIMSXETPD-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCCCCCCCCCCCCCCO
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.296g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
428.672g/mol
Monoisotopic Mass:
428.296g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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