[4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate

C25H30F3O4PS — CID 102164539

IUPAC[4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=P(c1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H30F3O4PS/c26-25(27,28)34(30,31)32-20-17-15-19(16-18-20)23-13-7-8-14-24(23)33(29,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h7-8,13-18,21-22H,1-6,9-12H2
InChIKeyKYGHYLDKROOJJT-UHFFFAOYSA-N
MW514.55 g/mol
LogP7.24
Rot. Bonds6

About [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate

[4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 102164539) has the molecular formula C25H30F3O4PS and a molecular weight of 514.55 g/mol. Its IUPAC name is [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID102164539
Molecular FormulaC25H30F3O4PS
Molecular Weight514.55 g/mol
Exact Mass514.16
IUPAC Name[4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=P(c1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H30F3O4PS/c26-25(27,28)34(30,31)32-20-17-15-19(16-18-20)23-13-7-8-14-24(23)33(29,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h7-8,13-18,21-22H,1-6,9-12H2
InChIKeyKYGHYLDKROOJJT-UHFFFAOYSA-N
XLogP7.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 118006048
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid
CID 174583344
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
(1-cyanoazulen-6-yl) trifluoromethanesulfonate
CID 10756684
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386

Frequently Asked Questions

What is the IUPAC name of [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate (CID 102164539) is [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate is O=P(c1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is KYGHYLDKROOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3O4PS/c26-25(27,28)34(30,31)32-20-17-15-19(16-18-20)23-13-7-8-14-24(23)33(29,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h7-8,13-18,21-22H,1-6,9-12H2.
What are the key properties of [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
[4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 514.55 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-dicyclohexylphosphorylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102164539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).