dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane

C17H15F3O6P2-4 — CID 56947011

IUPACdioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane
SMILESO=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-]
InChIInChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4
InChIKeyUPZLJSDZIBONGH-UHFFFAOYSA-J
MW434.24 g/mol
LogP1.85
Rot. Bonds7

About dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane

dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane (PubChem CID 56947011) has the molecular formula C17H15F3O6P2-4 and a molecular weight of 434.24 g/mol. Its IUPAC name is dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane.

Molecular Properties

Compound Namedioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane
PubChem CID56947011
Molecular FormulaC17H15F3O6P2-4
Molecular Weight434.24 g/mol
Exact Mass434.03
IUPAC Namedioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane
SMILESO=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-]
InChIInChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4
InChIKeyUPZLJSDZIBONGH-UHFFFAOYSA-J
XLogP1.85
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane?
The IUPAC name of dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane (CID 56947011) is dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane.
What is the SMILES notation for dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane?
The canonical SMILES for dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane is O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-].
What is the InChIKey of dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane?
The InChIKey is UPZLJSDZIBONGH-UHFFFAOYSA-J. The full InChI is InChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4.
What are the key properties of dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane?
dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane has a molecular weight of 434.24 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido-oxo-[1-phosphonato-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-λ5-phosphane is sourced from PubChem (CID 56947011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).