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MFCD03454144 molecular structure
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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 and InChIs

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

Cite this record

CBID:151937 http://www.chembase.cn/molecule-151937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
phosphorus sulfide 9H-fluoren-9-ylmethyl N-{5-ethoxytricyclo[9.4.0.03,8]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
MDL Number
MFCD03454144
PubChem SID
24880194
162246083
PubChem CID
16217207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
564672 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.884742  H Acceptors
H Donor LogD (pH = 5.5) 7.2695365 
LogD (pH = 7.4) 7.2695365  Log P 7.2695365 
Molar Refractivity 142.386 cm3 Polarizability 56.217426 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Particle Size
100-200 mesh expand Show data source
Extent of Labeling
0.5-1.3 mmol/g loading expand Show data source
Crosslinking
1 % cross-linked with divinylbenzene expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564672 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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