99749-49-2
4-OXO-5-(3-(3-SULFOBUTYL)-2-(3H)-BENZOTHIAZOLIDENE)-2-THIOXO-3-THIAZOLIDINE ACETIC ACID TRIETHYLAMINE SALT
Name4-OXO-5-(3-(3-SULFOBUTYL)-2-(3H)-BENZOTHIAZOLIDENE)-2-THIOXO-3-THIAZOLIDINE ACETIC ACID TRIETHYLAMINE SALT
FormulaC16 H16 N2 O6 S4 . 2 C6 H15 N
1Identification
【Name】
4-OXO-5-(3-(3-SULFOBUTYL)-2-(3H)-BENZOTHIAZOLIDENE)-2-THIOXO-3-THIAZOLIDINE ACETIC ACID TRIETHYLAMINE SALT
【CAS】
【MDL】
MFCD00143365
【English Synonyms】
【Formula】
C16 H16 N2 O6 S4 . 2 C6 H15 N
【MolWeight】
662.957
【Inchi】
InChI=1S/C16H16N2O6S4.2C6H15N/c1-9(28(22,23)24)6-7-17-10-4-2-3-5-11(10)26-15(17)13-14(21)18(8-12(19)20)16(25)27-13;2*1-4-7(5-2)6-3/h2-5,9H,6-8H2,1H3,(H,19,20)(H,22,23,24);2*4-6H2,1-3H3/b15-13-;;
【InChIKey】
InChIKey=NECXDAMXKTVJHJ-FQGJLALVSA-N
【SMILES】
CCN(CC)CC.CCN(CC)CC.CC(CCN\1c2ccccc2S/C1=C\3/C(=O)N(C(=S)S3)CC(=O)O)S(=O)(=O)O
【MOL File】
4-OXO-5-(3-(3-SULFOB….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:8
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-OXO-5-(3-(3-SULFOBUTYL)-2-(3H)-BENZOTHIAZOLIDENE)-2-THIOXO-3-THIAZOLIDINE ACETIC ACID TRIETHYLAMINE SALT.cml