| CAS Number | 1247878-30-3 |
| Catalog Number | AG009VO5 |
| Chemical Name | 1-[Isocyano-(toluene-4-sulfonyl)-methyl]-2,4-dimethyl-benzene |
| IUPAC Name | 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethylbenzene |
| InChI | InChI=1S/C17H17NO2S/c1-12-5-8-15(9-6-12)21(19,20)17(18-4)16-10-7-13(2)11-14(16)3/h5-11,17H,1-3H3 |
| InChI Key | GGEVCMLDVLELSH-UHFFFAOYSA-N |
| MDL Number | MFCD07390284 |
| Molecular Formula | C17H17NO2S |
| Molecular Weight | 299.3874 |
| SMILES | CC1=CC=C(S(=O)(C(C2=C(C=C(C=C2)C)C)[N+]#[C-])=O)C=C1 |
| Synonyms | (2,4-dimethylphenyl)(isocyano)methyl 4-methylphenyl sulfone,
1247878-30-3,
SIN-0360,
ZX-BK003026,
1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-2,4-DIMETHYL-BENZENE,
BBL022036,
MFCD07390284,
STK894756,
AKOS005144579,
H8696,
1-[isocyano(4-methylbenzenesulfonyl)methyl]-2,4-dimethylbenzene,
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| Complexity | 491 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.388g/mol |
| Monoisotopic Mass | 299.098g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number