76578-90-0
1-(3-SULFOPROPYL)-2,3,3-TRIMETHYL-5-SULFO-3H-INDOLIUM,HYDROXIDE,INNER SALT
Name1-(3-SULFOPROPYL)-2,3,3-TRIMETHYL-5-SULFO-3H-INDOLIUM,HYDROXIDE,INNER SALT
1Identification
【Name】
1-(3-SULFOPROPYL)-2,3,3-TRIMETHYL-5-SULFO-3H-INDOLIUM,HYDROXIDE,INNER SALT
【CAS】
【MDL】
MFCD12545732
【English Synonyms】
【Formula】
C14 H19 N O6 S2
【MolWeight】
361.437
【Inchi】
InChI=1S/C14H19NO6S2/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21)
【InChIKey】
InChIKey=IJNKOCJUWUUMCV-UHFFFAOYSA-N
【SMILES】
CC1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O)O)CCCS(=O)(=O)[O-]
【MOL File】
1-(3-SULFOPROPYL)-2,….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:-2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-(3-SULFOPROPYL)-2,3,3-TRIMETHYL-5-SULFO-3H-INDOLIUM,HYDROXIDE,INNER SALT.cml