phosphanethione 9H-fluoren-9-ylmethyl N-{5-ethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}carbamate

• ChemBase ID: 151937
• Molecular Formular: C32H31NO3PS
• Molecular Mass: 540.632201
• Monoisotopic Mass: 540.17622649
• SMILES: CCOc1ccc2c(c1)C(c1ccccc1CC2)NC(=O)OCC1c2ccccc2c2c1cccc2.P=S
• Canonical SMILES: CCOc1ccc2c(c1)C(NC(=O)OCC1c3ccccc3c3c1cccc3)c1ccccc1CC2.S=P
• InChI: InChI=1S/C32H29NO3.HPS/c1-2-35-23-18-17-22-16-15-21-9-3-4-10-24(21)31(29(22)19-23)33-32(34)36-20-30-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30;1-2/h3-14,17-19,30-31H,2,15-16,20H2,1H3,(H,33,34);1H
• InChIKey: FNCRKYKFDWWPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphanethione 9H-fluoren-9-ylmethyl N-{5-ethoxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}carbamate
• IUPAC Traditional name: phosphorus sulfide 9H-fluoren-9-ylmethyl N-{5-ethoxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}carbamate
• Synonyms: 2-N-Fmoc-amino-dibenzocyclohepta-1,4-diene, polymer-bound; 聚合物键合型 2-N-Fmoc-氨基-二苯并环庚-1,4-二烯

Database IDs

• MDL Number: MFCD03454144
• PubChem SID: 24880194; 162246083
• PubChem CID: 16217207

CALCULATED PROPERTIES

• Acid pKa: 13.884742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.2695365
• LogD (pH = 7.4): 7.2695365
• Log P: 7.2695365
• Molar Refractivity: 142.386 cm^3
• Polarizability: 56.217426 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Particle Size: 100-200 mesh
• Extent of Labeling: 0.5-1.3 mmol/g loading
• Crosslinking: 1 % cross-linked with divinylbenzene

DETAILS

Sigma Aldrich - 564672

Packaging
1 g in glass bottle