(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid

C23H32F3O4PS — CID 162622791

IUPAC(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCOc1ccc(Pc2ccccc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H31OP.CHF3O3S/c1-2-3-4-5-6-7-8-12-19-23-20-15-17-22(18-16-20)24-21-13-10-9-11-14-21;2-1(3,4)8(5,6)7/h9-11,13-18,24H,2-8,12,19H2,1H3;(H,5,6,7)
InChIKeyUKQUSAQQZPHKQY-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.23
Rot. Bonds12

About (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid

(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid (PubChem CID 162622791) has the molecular formula C23H32F3O4PS and a molecular weight of 492.54 g/mol. Its IUPAC name is (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
PubChem CID162622791
Molecular FormulaC23H32F3O4PS
Molecular Weight492.54 g/mol
Exact Mass492.17
IUPAC Name(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCOc1ccc(Pc2ccccc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H31OP.CHF3O3S/c1-2-3-4-5-6-7-8-12-19-23-20-15-17-22(18-16-20)24-21-13-10-9-11-14-21;2-1(3,4)8(5,6)7/h9-11,13-18,24H,2-8,12,19H2,1H3;(H,5,6,7)
InChIKeyUKQUSAQQZPHKQY-UHFFFAOYSA-N
XLogP6.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-decoxyphenyl)-phenylphosphane
CID 151554619
(4-octoxyphenyl)-phenylphosphane
CID 157378460
azane;pentoxybenzene;sulfuric acid
CID 173020031
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
4-octadecoxyphenol
CID 22179059
1,4-dibutoxybenzene;phenol
CID 174756360
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid?
The IUPAC name of (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid (CID 162622791) is (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid.
What is the SMILES notation for (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid?
The canonical SMILES for (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid is CCCCCCCCCCOc1ccc(Pc2ccccc2)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid?
The InChIKey is UKQUSAQQZPHKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31OP.CHF3O3S/c1-2-3-4-5-6-7-8-12-19-23-20-15-17-22(18-16-20)24-21-13-10-9-11-14-21;2-1(3,4)8(5,6)7/h9-11,13-18,24H,2-8,12,19H2,1H3;(H,5,6,7).
What are the key properties of (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid?
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid has a molecular weight of 492.54 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid is sourced from PubChem (CID 162622791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).