532939-17-6
5-IODO-2-[[[[4-(PHENOXYMETHYL)BENZOYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name5-IODO-2-[[[[4-(PHENOXYMETHYL)BENZOYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
1Identification
【Name】
5-IODO-2-[[[[4-(PHENOXYMETHYL)BENZOYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03568620
【English Synonyms】
【Formula】
C22 H17 I N2 O4 S
【MolWeight】
532.352
【Inchi】
InChI=1S/C22H17IN2O4S/c23-16-10-11-19(18(12-16)21(27)28)24-22(30)25-20(26)15-8-6-14(7-9-15)13-29-17-4-2-1-3-5-17/h1-12H,13H2,(H,27,28)(H2,24,25,26,30)
【InChIKey】
InChIKey=DVPDTEBJTLGVSI-UHFFFAOYSA-N
【SMILES】
c1ccc(cc1)OCc2ccc(cc2)C(=O)NC(=S)Nc3ccc(cc3C(=O)O)I
【MOL File】
5-IODO-2-[[[[4-(PHEN….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-IODO-2-[[[[4-(PHENOXYMETHYL)BENZOYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml