532957-47-4
3,5-DIIODO-2-[[[(4-PROPOXYBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name3,5-DIIODO-2-[[[(4-PROPOXYBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC18 H16 I2 N2 O4 S
1Identification
【Name】
3,5-DIIODO-2-[[[(4-PROPOXYBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03574585
【English Synonyms】
【Formula】
C18 H16 I2 N2 O4 S
【MolWeight】
610.2
【Inchi】
InChI=1S/C18H16I2N2O4S/c1-2-7-26-12-5-3-10(4-6-12)16(23)22-18(27)21-15-13(17(24)25)8-11(19)9-14(15)20/h3-6,8-9H,2,7H2,1H3,(H,24,25)(H2,21,22,23,27)
【InChIKey】
InChIKey=QHPDTTLRRBWTDU-UHFFFAOYSA-N
【SMILES】
CCCOc1ccc(cc1)C(=O)NC(=S)Nc2c(cc(cc2I)I)C(=O)O
【MOL File】
3,5-DIIODO-2-[[[(4-P….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3,5-DIIODO-2-[[[(4-PROPOXYBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml