| CAS Number | 58804-17-4 |
| Catalog Number | AG00IAGE(AGN-PC-0KUEVV) |
| Chemical Name | Methyl 4-[(Dimethylamino)sulfonyl]benzoate |
| IUPAC Name | methyl 4-(dimethylsulfamoyl)benzoate |
| InChI | InChI=1S/C10H13NO4S/c1-11(2)16(13,14)9-6-4-8(5-7-9)10(12)15-3/h4-7H,1-3H3 |
| InChI Key | LCBYORGCTDBDCH-UHFFFAOYSA-N |
| MDL Number | MFCD01113321 |
| Molecular Formula | C10H13NO4S |
| Molecular Weight | 243.2795 |
| SMILES | COC(C1=CC=C(S(N(C)C)(=O)=O)C=C1)=O |
| Synonyms | methyl 4-[(dimethylamino)sulfonyl]benzoate,
58804-17-4,
methyl 4-(dimethylsulfamoyl)benzoate,
Methyl 4-(N,N-dimethylsulfamoyl)benzoate,
Benzoic acid, 4-[(dimethylamino)sulfonyl]-, methyl ester,
AC1MPONE,
SCHEMBL65856,
LCBYORGCTDBDCH-UHFFFAOYSA-N,
ZINC240361,
ALBB-023948,
MFCD01113321,
AKOS003240071,
MCULE-8083962726,
R4147,
ST45006237,
ZINC00240361,
CID3438694,
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| Complexity | 336 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.277g/mol |
| Monoisotopic Mass | 243.057g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number