1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene

C30H26F4O4P2 — CID 100991891

IUPAC1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene
SMILESO=P(O[C@H]1CCCC[C@@H]1OP(=O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H26F4O4P2/c31-21-5-13-25(14-6-21)39(35,26-15-7-22(32)8-16-26)37-29-3-1-2-4-30(29)38-40(36,27-17-9-23(33)10-18-27)28-19-11-24(34)12-20-28/h5-20,29-30H,1-4H2/t29-,30-/m0/s1
InChIKeyWLIXFYMAHPVXBF-KYJUHHDHSA-N
MW588.47 g/mol
LogP6.75
Rot. Bonds8

About 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene

1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene (PubChem CID 100991891) has the molecular formula C30H26F4O4P2 and a molecular weight of 588.47 g/mol. Its IUPAC name is 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene
PubChem CID100991891
Molecular FormulaC30H26F4O4P2
Molecular Weight588.47 g/mol
Exact Mass588.12
IUPAC Name1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene
SMILESO=P(O[C@H]1CCCC[C@@H]1OP(=O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H26F4O4P2/c31-21-5-13-25(14-6-21)39(35,26-15-7-22(32)8-16-26)37-29-3-1-2-4-30(29)38-40(36,27-17-9-23(33)10-18-27)28-19-11-24(34)12-20-28/h5-20,29-30H,1-4H2/t29-,30-/m0/s1
InChIKeyWLIXFYMAHPVXBF-KYJUHHDHSA-N
XLogP6.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene?
The IUPAC name of 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene (CID 100991891) is 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene.
What is the SMILES notation for 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene?
The canonical SMILES for 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene is O=P(O[C@H]1CCCC[C@@H]1OP(=O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene?
The InChIKey is WLIXFYMAHPVXBF-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H26F4O4P2/c31-21-5-13-25(14-6-21)39(35,26-15-7-22(32)8-16-26)37-29-3-1-2-4-30(29)38-40(36,27-17-9-23(33)10-18-27)28-19-11-24(34)12-20-28/h5-20,29-30H,1-4H2/t29-,30-/m0/s1.
What are the key properties of 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene?
1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene has a molecular weight of 588.47 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S)-2-bis(4-fluorophenyl)phosphoryloxycyclohexyl]oxy-(4-fluorophenyl)phosphoryl]-4-fluorobenzene is sourced from PubChem (CID 100991891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).