| CAS Number | 99358-36-8 |
| Catalog Number | AG0065YY(AGN-PC-0WB4O2) |
| Chemical Name | 2-((4-(Methylsulfonyl)-2-nitrophenyl)thio)acetic acid |
| IUPAC Name | 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylacetic acid |
| InChI | InChI=1S/C9H9NO6S2/c1-18(15,16)6-2-3-8(17-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12) |
| InChI Key | MILCDFHAJJDOKY-UHFFFAOYSA-N |
| MDL Number | MFCD02975862 |
| Molecular Formula | C9H9NO6S2 |
| Molecular Weight | 291.3009 |
| SMILES | C1(C(=CC=C(C=1)S(C)(=O)=O)SCC(O)=O)[N+](=O)[O-] |
| Synonyms | 99358-36-8,
2-((4-(methylsulfonyl)-2-nitrophenyl)thio)acetic acid,
{[4-(METHYLSULFONYL)-2-NITROPHENYL]THIO}ACETIC ACID,
ST50032452,
2-[4-(methylsulfonyl)-2-nitrophenylthio]acetic acid,
AC1LTZKL,
CTK5I0355,
DTXSID20364252,
CHEMBRDG-BB 6806887,
ZINC1475602,
MFCD02975862,
SBB080894,
AKOS000273026,
MCULE-4464943559,
AJ-26274,
W-9925,
AB00673638-01,
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylacetic acid,
F1202-0008,
CID1543500,
2-(4-methylsulfonyl-2-nitro-phenyl)sulfanylacetic Acid,
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| Complexity | 423 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 290.987g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.292g/mol |
| Monoisotopic Mass | 290.987g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 151A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
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