| CAS Number | 899452-51-8 |
| Catalog Number | AG019E8T(AGN-PC-0VPSRW) |
| Chemical Name | Bis-sulfone NHS Ester |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoate |
| InChI | InChI=1S/C29H27NO9S2/c1-19-3-11-24(12-4-19)40(35,36)17-23(18-41(37,38)25-13-5-20(2)6-14-25)28(33)21-7-9-22(10-8-21)29(34)39-30-26(31)15-16-27(30)32/h3-14,23H,15-18H2,1-2H3 |
| InChI Key | NTRPBIATANVSPI-UHFFFAOYSA-N |
| MDL Number | MFCD30458024 |
| Molecular Formula | C29H27NO9S2 |
| Molecular Weight | 597.6560 |
| SMILES | S(=O)(=O)(C1=CC=C(C)C=C1)CC(C(=O)C1=CC=C(C(=O)ON2C(CCC2=O)=O)C=C1)CS(=O)(=O)C1=CC=C(C)C=C1 |
| Synonyms | Bis-sulfone NHS Ester,
4-[2,2-bis[(p-tolylsulfonyl)-methyl]acetyl]benzoic acid N-succinimidyl ester,
AC1O4WJ4,
SCHEMBL17993598,
AKOS032945697,
899452-51-8,
BP-23344,
(2,5-dioxopyrrolidin-1-yl) 4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoate,
nchembio786-comp2,
CID6420087,
4-[2,2-bis[(p-tolylsulfonyl)-methyl]acetyl]benzoic acid-N-hydroxy succinimidyl ester,
|
| Complexity | 1120 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 597.113g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 597.653g/mol |
| Monoisotopic Mass | 597.113g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 166A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number