| CAS Number | 690646-06-1 |
| Catalog Number | AG005LRI(AGN-PC-0JYRX4) |
| Chemical Name | 4-((3-Chloro-4-fluorophenylsulfonamido)-methyl)benzoic acid |
| IUPAC Name | 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoic acid |
| InChI | InChI=1S/C14H11ClFNO4S/c15-12-7-11(5-6-13(12)16)22(20,21)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19) |
| InChI Key | XDBMHGBVEFTTBW-UHFFFAOYSA-N |
| MDL Number | MFCD04614084 |
| Molecular Formula | C14H11ClFNO4S |
| Molecular Weight | 343.7578 |
| SMILES | OC(C1=CC=C(CNS(C2=CC(Cl)=C(F)C=C2)(=O)=O)C=C1)=O |
| Synonyms | 690646-06-1,
4-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)benzoic acid,
4-((3-Chloro-4-fluorophenylsulfonamido)-methyl)benzoic acid,
4-((3-chloro-4-fluorophenylsulfonamido)methyl)benzoic acid,
4-(((3-chloro-4-fluorophenyl)sulfonamido)methyl)benzoic acid,
Benzoicacid, 4-[[[(3-chloro-4-fluorophenyl)sulfonyl]amino]methyl]-,
AC1LJDT1,
AC1Q73A1,
CTK2F1772,
DTXSID70359572,
ZINC612902,
AKOS000117272,
MCULE-5644953272,
RT-009332,
EN300-07091,
F3394-1130,
4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoic acid,
CID972609,
4-[[(3-chloro-4-fluoro-phenyl)sulfonylamino]methyl]benzoic Acid,
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| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 343.008g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 343.753g/mol |
| Monoisotopic Mass | 343.008g/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
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Certificate of Analysis
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