2,3,3-trimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium

• ChemBase ID: 154219
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: CC1=[N+](c2ccccc2C1(C)C)CCCCS(=O)(=O)[O-]
• Canonical SMILES: CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2
• InChI: InChI=1S/C15H21NO3S/c1-12-15(2,3)13-8-4-5-9-14(13)16(12)10-6-7-11-20(17,18)19/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: XTNXDHCAMPMVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
• IUPAC Traditional name: 2,3,3-trimethyl-1-(4-sulfonatobutyl)indol-1-ium
• Synonyms: 1-(4-Sulfobutyl)-2,3,3-trimethylindolium, inner salt; 4-(2,3,3-Trimethylindolio)butanesulfonate; 2,3,3-Trimethyl-1-(4-sulfobutyl)indolium, inner salt; 1-(4-磺酸丁基)-2,3,3-三甲基吲哚鎓， 内盐; 4-(2,3,3-三甲基吲哚)丁烷磺酸盐; 2,3,3-三甲基-1-(4-磺酸丁基)-吲哚鎓， 内盐

Database IDs

• CAS Number: 54136-26-4
• MDL Number: MFCD08166699
• PubChem SID: 24886940; 162248358
• PubChem CID: 10447232

CALCULATED PROPERTIES

• Acid pKa: -0.83035463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3901018
• LogD (pH = 7.4): 1.390102
• Log P: -0.6334992
• Molar Refractivity: 89.8518 cm^3
• Polarizability: 31.64883 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C15H21NO3S