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Home > Other Heterocycles > 7022-86-8
7022-86-8 | 3-[1,2-bis-(4-methylphenyl)sulfonyloxyethyl]-7,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-2,6,8-trioxabicyclo[3.3.0]octane
CAS No: 7022-86-8 Catalog No: AG005KI0 MDL No:
Product Description
Catalog Number:
AG005KI0
Chemical Name:
3-[1,2-bis-(4-methylphenyl)sulfonyloxyethyl]-7,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-2,6,8-trioxabicyclo[3.3.0]octane
CAS Number:
7022-86-8
Molecular Formula:
C30H34O12S3
Molecular Weight:
682.7788
IUPAC Name:
[2-[2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
InChI:
InChI=1S/C30H34O12S3/c1-19-6-12-22(13-7-19)43(31,32)37-18-25(41-44(33,34)23-14-8-20(2)9-15-23)26-27(28-29(38-26)40-30(4,5)39-28)42-45(35,36)24-16-10-21(3)11-17-24/h6-17,25-29H,18H2,1-5H3
InChI Key:
ITXYVYHAEBCKRG-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OC(C1OC2C(C1OS(=O)(=O)c1ccc(cc1)C)OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C
NSC Number:
170107
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
682.121g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
682.77g/mol
Monoisotopic Mass:
682.121g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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