| CAS Number | 304476-31-1 |
| Catalog Number | AG019GYT |
| Chemical Name | (1,3-benzothiazol-2-yl)methyl 4-methylbenzene-1-sulfonate |
| IUPAC Name | 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate |
| InChI | InChI=1S/C15H13NO3S2/c1-11-6-8-12(9-7-11)21(17,18)19-10-15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3 |
| InChI Key | GGDQIPHYCSLYFW-UHFFFAOYSA-N |
| MDL Number | MFCD02693858 |
| Molecular Formula | C15H13NO3S2 |
| Molecular Weight | 319.3986 |
| SMILES | CC1=CC=C(S(OCC2SC3=C(C=CC=C3)N=2)(=O)=O)C=C1 |
| Synonyms | 1,3-benzothiazol-2-ylmethyl 4-methylbenzene-1-sulfonate,
304476-31-1,
Toluene-4-sulfonic acid benzothiazol-2-ylmethyl ester,
AC1M5OJV,
AC1Q2LQS,
CTK6B9357,
ZINC3214649,
AKOS000122292,
MCULE-5037401010,
NE12135,
EN300-01872,
SR-01000026201,
SR-01000026201-1,
1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate,
Z56767101,
(1,3-benzothiazol-2-yl)methyl 4-methylbenzene-1-sulfonate,
ZINC03214649,
CID2333037,
|
| Complexity | 440 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 319.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.393g/mol |
| Monoisotopic Mass | 319.034g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 92.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number