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89987-31-5 molecular structure
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bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl][(4-chlorophenyl)sulfanyl]methyl}phosphonate

ChemBase ID: 164572
Molecular Formular: C19H33ClO6P2S
Molecular Mass: 486.927242
Monoisotopic Mass: 486.11616072
SMILES and InChIs

SMILES:
C(Sc1ccc(cc1)Cl)(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
Canonical SMILES:
CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Sc1ccc(cc1)Cl)OC(C)C)C
InChI:
InChI=1S/C19H33ClO6P2S/c1-13(2)23-27(21,24-14(3)4)19(29-18-11-9-17(20)10-12-18)28(22,25-15(5)6)26-16(7)8/h9-16,19H,1-8H3
InChIKey:
UHDQXYNMXUABLW-UHFFFAOYSA-N

Cite this record

CBID:164572 http://www.chembase.cn/molecule-164572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl][(4-chlorophenyl)sulfanyl]methyl}phosphonate
IUPAC Traditional name
diisopropyl [(4-chlorophenyl)sulfanyl](diisopropoxyphosphoryl)methylphosphonate
Synonyms
[[(4-Chlorophenyl)thio]methylene]bis-phosphonic Acid Tetrakis(1-methylethyl) Ester
Tetraisopropyl (4-chlorophenylthiomethylene)bisphosphonate
[(4-Chlorophenyl)thiomethylene]biphosphonic Acid, Tetraisopropyl Ester
CAS Number
89987-31-5
PubChem SID
162258707
PubChem CID
13305327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C379635 external link Add to cart
PubChem 13305327 external link
Data Source Data ID Price
TRC
C379635 external link Add to cart Please log in.
Data Source Data ID
PubChem 13305327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.5531955  LogD (pH = 7.4) 6.5531955 
Log P 6.5531955  Molar Refractivity 119.7059 cm3
Polarizability 48.60909 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379635 external link
A intermediate in the synthesis of Tilduronic Acid, a biphosphonate bone resorption inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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