pyrene-1-sulfonic acid hydrate

• ChemBase ID: 145693
• Molecular Formular: C16H12O4S
• Molecular Mass: 300.32908
• Monoisotopic Mass: 300.04562986
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)S(=O)(=O)O.O
• Canonical SMILES: OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1.O
• InChI: InChI=1S/C16H10O3S.H2O/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);1H2
• InChIKey: RRDYFCSDPUHYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrene-1-sulfonic acid hydrate
• IUPAC Traditional name: pyrene-1-sulfonic acid hydrate
• Synonyms: 1-Pyrenesulfonic acid hydrate; 1-芘磺酸 水合物

Database IDs

• CAS Number: 654055-00-2
• MDL Number: MFCD03426999
• PubChem SID: 24864419; 162239896
• PubChem CID: 16212505

CALCULATED PROPERTIES

• Acid pKa: -1.302513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0884516
• LogD (pH = 7.4): 1.0884356
• Log P: 3.4648342
• Molar Refractivity: 77.3451 cm^3
• Polarizability: 34.088963 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129 °C(lit.)

Safety Information

• RTECS: UR2520000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Empirical Formula (Hill Notation): C16H10O3S · xH2O

DETAILS

Sigma Aldrich - 392049

Packaging
5, 25 g in glass bottle