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23431-20-1 | 3-Thietaneethanol, β,2,2-trimethyl-, 3-(4-methylbenzenesulfonate) 1,1-dioxide
CAS No: 23431-20-1 Catalog No: AG002N6Z MDL No:
Product Description
Catalog Number:
AG002N6Z
Chemical Name:
3-Thietaneethanol, β,2,2-trimethyl-, 3-(4-methylbenzenesulfonate) 1,1-dioxide
CAS Number:
23431-20-1
Molecular Formula:
C15H22O5S2
Molecular Weight:
346.4622
IUPAC Name:
2-(2,2-dimethyl-1,1-dioxothietan-3-yl)propyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C15H22O5S2/c1-11-5-7-13(8-6-11)22(18,19)20-9-12(2)14-10-21(16,17)15(14,3)4/h5-8,12,14H,9-10H2,1-4H3
InChI Key:
JIOPURBIBVJCGQ-UHFFFAOYSA-N
SMILES:
CC(C1CS(=O)(=O)C1(C)C)COS(=O)(=O)c1ccc(cc1)C
NSC Number:
135314
Properties
Complexity:
587
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.091g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.456g/mol
Monoisotopic Mass:
346.091g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
94.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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