| CAS Number | 1009715-74-5 |
| Catalog Number | AG00902Q(AGN-PC-0WBQ3J) |
| Chemical Name | N-([4-(2-Chlorophenoxy)phenyl]sulfonyl)(methyl)homocysteine |
| IUPAC Name | 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid |
| InChI | InChI=1S/C17H18ClNO5S2/c1-25-11-10-15(17(20)21)19-26(22,23)13-8-6-12(7-9-13)24-16-5-3-2-4-14(16)18/h2-9,15,19H,10-11H2,1H3,(H,20,21) |
| InChI Key | VVLBKESFOSFQRN-UHFFFAOYSA-N |
| MDL Number | MFCD03619097 |
| Molecular Formula | C17H18ClNO5S2 |
| Molecular Weight | 415.9115 |
| SMILES | O=S(NC(CCSC)C(O)=O)(C(C=C1)=CC=C1OC(C=CC=C2)=C2Cl)=O |
| Synonyms | 1009715-74-5,
((4-(2-chlorophenoxy)phenyl)sulfonyl)methionine,
N-[4-(2-Chlorophenoxy)phenylsulfonyl]-S-methyl-DL-homocysteine,
AC1MV7WQ,
MFCD06409358,
AKOS000805729,
AKOS016055266,
MCULE-4127892374,
SR-01000112543,
SR-01000112543-1,
F1408-0044,
2-(4-(2-chlorophenoxy)phenylsulfonamido)-4-(methylthio)butanoic acid,
2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid,
CID3679025,
2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-4-methylsulfanyl-butanoic Acid,
|
| Complexity | 546 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 415.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 415.903g/mol |
| Monoisotopic Mass | 415.031g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number