bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate

C20H9F34O4P — CID 121302504

IUPACbis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate
SMILESCC(OP(=O)(O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H9F34O4P/c1-3(5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)57-59(55,56)58-4(2)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h3-4H,1-2H3,(H,55,56)
InChIKeyWSXLAOYPBUUUBO-UHFFFAOYSA-N
MW990.19 g/mol
LogP11.92
Rot. Bonds18

About bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate

bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate (PubChem CID 121302504) has the molecular formula C20H9F34O4P and a molecular weight of 990.19 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate
PubChem CID121302504
Molecular FormulaC20H9F34O4P
Molecular Weight990.19 g/mol
Exact Mass989.97
IUPAC Namebis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate
SMILESCC(OP(=O)(O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H9F34O4P/c1-3(5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)57-59(55,56)58-4(2)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h3-4H,1-2H3,(H,55,56)
InChIKeyWSXLAOYPBUUUBO-UHFFFAOYSA-N
XLogP11.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.19
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decan-2-yl]oxy-2-(trifluoromethyl)decane
CID 141408604
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
CID 87652814
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
CID 54006239
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanamide
CID 174838828
acetic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-2-ol
CID 175586310
1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-methylnonane
CID 87315468
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)dodecan-3-yl] 2-methylprop-2-enoate
CID 123140049
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol
CID 174993507

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate (CID 121302504) is bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate is CC(OP(=O)(O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate?
The InChIKey is WSXLAOYPBUUUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F34O4P/c1-3(5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)57-59(55,56)58-4(2)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h3-4H,1-2H3,(H,55,56).
What are the key properties of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate?
bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate has a molecular weight of 990.19 g/mol, XLogP of 11.92, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate is sourced from PubChem (CID 121302504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).