bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate

C12H3F10NO4P2S2 — CID 87474092

IUPACbis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate
SMILES[H]N=P(OP(=O)(O)O)(Sc1c(F)c(F)c(F)c(F)c1F)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H3F10NO4P2S2/c13-1-3(15)7(19)11(8(20)4(1)16)30-28(23,27-29(24,25)26)31-12-9(21)5(17)2(14)6(18)10(12)22/h23H,(H2,24,25,26)
InChIKeyVLMOIBOXZOMZLG-UHFFFAOYSA-N
MW541.22 g/mol
LogP6.60
Rot. Bonds6

About bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate

bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate (PubChem CID 87474092) has the molecular formula C12H3F10NO4P2S2 and a molecular weight of 541.22 g/mol. Its IUPAC name is bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate.

Molecular Properties

Compound Namebis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate
PubChem CID87474092
Molecular FormulaC12H3F10NO4P2S2
Molecular Weight541.22 g/mol
Exact Mass540.88
IUPAC Namebis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate
SMILES[H]N=P(OP(=O)(O)O)(Sc1c(F)c(F)c(F)c(F)c1F)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H3F10NO4P2S2/c13-1-3(15)7(19)11(8(20)4(1)16)30-28(23,27-29(24,25)26)31-12-9(21)5(17)2(14)6(18)10(12)22/h23H,(H2,24,25,26)
InChIKeyVLMOIBOXZOMZLG-UHFFFAOYSA-N
XLogP6.60
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate?
The IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate (CID 87474092) is bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate.
What is the SMILES notation for bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate?
The canonical SMILES for bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate is [H]N=P(OP(=O)(O)O)(Sc1c(F)c(F)c(F)c(F)c1F)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate?
The InChIKey is VLMOIBOXZOMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F10NO4P2S2/c13-1-3(15)7(19)11(8(20)4(1)16)30-28(23,27-29(24,25)26)31-12-9(21)5(17)2(14)6(18)10(12)22/h23H,(H2,24,25,26).
What are the key properties of bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate?
bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate has a molecular weight of 541.22 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate is sourced from PubChem (CID 87474092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).