| CAS Number | 99792-79-7 |
| Catalog Number | AG003W7Y(AGN-PC-0W9VPW) |
| Chemical Name | β-D-Galactopyranoside, 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]phenyl |
| IUPAC Name | 2-[(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-[3-chloro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzenesulfonic acid |
| InChI | InChI=1S/C25H22Cl2O10S/c26-15-9-12(5-7-17(15)29)21(14-3-1-2-4-20(14)38(33,34)35)13-6-8-18(16(27)10-13)36-25-24(32)23(31)22(30)19(11-28)37-25/h1-10,19,22-25,28,30-32H,11H2,(H,33,34,35)/t19-,22+,23+,24-,25-/m1/s1 |
| InChI Key | YOUWVNCQJOMMEU-MWJCSLLCSA-N |
| MDL Number | MFCD05863726 |
| Molecular Formula | C25H22Cl2O10S |
| Molecular Weight | 585.4072 |
| SMILES | O=S1(=O)OC(c2c1cccc2)(c1cc(Cl)c(cc1)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)c1cc(Cl)c(cc1)O |
| Synonyms | chlorophenol red beta-D-galactopyranoside,
chlorophenol red galactopyranoside,
CPRG,
Chlorophenol Red-beta-D-galactopyranoside,
99792-79-7,
CTK8F8611,
Chlorophenol red |A-D-galactopyranoside,
2-((Z)-(3-chloro-4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl)benzenesulfonic acid,
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| Complexity | 1080 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 584.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 585.401g/mol |
| Monoisotopic Mass | 584.031g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 179A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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