| CAS Number | 1240288-81-6 |
| Catalog Number | AG00IM0J(AGN-PC-0WQV8Y) |
| Chemical Name | 6-Bromobenzothiophen-3(2H)-one 1,1-dioxide |
| IUPAC Name | 6-bromo-1,1-dioxo-1-benzothiophen-3-one |
| InChI | InChI=1S/C8H5BrO3S/c9-5-1-2-6-7(10)4-13(11,12)8(6)3-5/h1-3H,4H2 |
| InChI Key | QTXHBBJTEIPETO-UHFFFAOYSA-N |
| MDL Number | MFCD27942487 |
| Molecular Formula | C8H5BrO3S |
| Molecular Weight | 261.0925 |
| SMILES | O=S1(=O)c2c(C(=O)C1)ccc(c2)Br |
| Synonyms | 1240288-81-6,
6-Bromobenzothiophen-3(2H)-one 1,1-dioxide,
6-bromobenzo[b]thiophen-3(2H)-one 1,1-dioxide,
Benzo[b]thiophen-3(2H)-one,6-bromo-,1,1-dioxide,
SCHEMBL1368095,
QTXHBBJTEIPETO-UHFFFAOYSA-N,
CS-B1342,
ZINC115985159,
CS-15265,
6-bromo-1-benzothiophen-3(2H)-one 1,1-dioxide,
6-bromobenzo [b]thiophen-3 (2H)-one 1,1-dioxide,
6-bromo-1,1-dioxo-benzothiophen-3-one,
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| Complexity | 330 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.914g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.089g/mol |
| Monoisotopic Mass | 259.914g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 59.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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