| CAS Number | 22821-85-8 |
| Catalog Number | AG00I4HS(AGN-PC-0WB2JP) |
| Chemical Name | 1,3-Di(methylsulphonyl)benzene |
| IUPAC Name | 1,3-bis(methylsulfonyl)benzene |
| InChI | InChI=1S/C8H10O4S2/c1-13(9,10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3 |
| InChI Key | ULPSIJNRIUSOBU-UHFFFAOYSA-N |
| MDL Number | MFCD08543442 |
| Molecular Formula | C8H10O4S2 |
| Molecular Weight | 234.2926 |
| SMILES | S(=O)(=O)(C1(=CC(S(=O)(=O)C)=CC=C1))C |
| Synonyms | 1,3-Di(methylsulphonyl)benzene,
22821-85-8,
1,3-dimethanesulfonylbenzene,
1,3-bis(methylsulfonyl)benzene,
2,6-Dimesylbenzene,
1,3-bismethylsulphonylbenzene,
SCHEMBL10051059,
1,3-Bis(methylsulphonyl)benzene,
CTK7B4459,
KS-00002AMS,
MFCD08543442,
ZINC16125393,
AKOS005068186,
PS-6216,
K-6345,
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| Complexity | 344 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.002g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.284g/mol |
| Monoisotopic Mass | 234.002g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 85A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number