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116239-47-5 | 1-Propanol, 3-butoxy-2-methyl-, 4-methylbenzenesulfonate, (S)- (9CI)
CAS No: 116239-47-5 Catalog No: AG000C0M MDL No:
Product Description
Catalog Number:
AG000C0M
Chemical Name:
1-Propanol, 3-butoxy-2-methyl-, 4-methylbenzenesulfonate, (S)- (9CI)
CAS Number:
116239-47-5
Molecular Formula:
C15H26O5S
Molecular Weight:
318.4289
IUPAC Name:
3-butoxy-2-methylpropan-1-ol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C8H18O2.C7H8O3S/c1-3-4-5-10-7-8(2)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h8-9H,3-7H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChI Key:
PYUUSOZEQHVMOC-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCOC[C@H](CO)C
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.15g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.428g/mol
Monoisotopic Mass:
318.15g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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