| CAS Number | 690646-14-1 |
| Catalog Number | AG00FFUD(AGN-PC-0WBQAR) |
| Chemical Name | 4-(((2,5-Dimethylphenyl)sulfonamido)methyl)benzoic acid |
| IUPAC Name | 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid |
| InChI | InChI=1S/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19) |
| InChI Key | JLVDOUVDFOGCCD-UHFFFAOYSA-N |
| MDL Number | MFCD04154031 |
| Molecular Formula | C16H17NO4S |
| Molecular Weight | 319.3755 |
| SMILES | Cc1ccc(c(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O)C |
| Synonyms | 690646-14-1,
4-(2,5-dimethylphenylsulfonylaminomethyl)benzoic acid,
4-(((2,5-dimethylphenyl)sulfonamido)methyl)benzoic acid,
AC1LGV4X,
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic Acid,
ZINC4671284,
MFCD04154031,
AKOS000813271,
MCULE-9304975329,
VU0618392-1,
F3394-1138,
CID852333,
|
| Complexity | 477 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 319.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.375g/mol |
| Monoisotopic Mass | 319.088g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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UN Code
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\N
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Certificate of Analysis
Lot Number