sodium pyrene-1-sulfonate

• ChemBase ID: 155857
• Molecular Formular: C16H9NaO3S
• Molecular Mass: 304.29563
• Monoisotopic Mass: 304.01700943
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1.[Na+]
• InChI: InChI=1S/C16H10O3S.Na/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9H,(H,17,18,19);/q;+1/p-1
• InChIKey: HCOPYCNNZOWMTD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pyrene-1-sulfonate
• IUPAC Traditional name: sodium pyrene-1-sulfonate
• Synonyms: Sodium 1-pyrenesulfonate; 1-Pyrenesulfonic acid sodium salt; 1-芘磺酸 钠盐

Database IDs

• CAS Number: 59323-54-5
• EC Number: 261-698-2
• MDL Number: MFCD00210088
• Beilstein Number: 3659537
• PubChem SID: 24888027; 162249995
• PubChem CID: 23674489

CALCULATED PROPERTIES

• Acid pKa: -1.302513
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0884516
• LogD (pH = 7.4): 1.0884356
• Log P: 3.4648342
• Molar Refractivity: 76.2234 cm^3
• Polarizability: 34.00236 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-236 °C; 233-236 °C(lit.)
• Fluorescence: λex 314 nm; λem 376 nm in methanol

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C16H9NaO3S

DETAILS

Sigma Aldrich - 82657

Other Notes
Fluorescent probe1