(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate

C26H30F3O4PS — CID 159154922

IUPAC(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
SMILESCCCCCCCOc1ccc([PH+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H29OP.CHF3O3S/c1-2-3-4-5-12-21-26-22-17-19-25(20-18-22)27(23-13-8-6-9-14-23)24-15-10-7-11-16-24;2-1(3,4)8(5,6)7/h6-11,13-20H,2-5,12,21H2,1H3;(H,5,6,7)
InChIKeyKJTOEQRPJFNJCR-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.58
Rot. Bonds10

About (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate

(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate (PubChem CID 159154922) has the molecular formula C26H30F3O4PS and a molecular weight of 526.56 g/mol. Its IUPAC name is (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
PubChem CID159154922
Molecular FormulaC26H30F3O4PS
Molecular Weight526.56 g/mol
Exact Mass526.16
IUPAC Name(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
SMILESCCCCCCCOc1ccc([PH+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H29OP.CHF3O3S/c1-2-3-4-5-12-21-26-22-17-19-25(20-18-22)27(23-13-8-6-9-14-23)24-15-10-7-11-16-24;2-1(3,4)8(5,6)7/h6-11,13-20H,2-5,12,21H2,1H3;(H,5,6,7)
InChIKeyKJTOEQRPJFNJCR-UHFFFAOYSA-N
XLogP5.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
CID 162187354
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
azane;pentoxybenzene;sulfuric acid
CID 173020031
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224

Frequently Asked Questions

What is the IUPAC name of (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate (CID 159154922) is (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate is CCCCCCCOc1ccc([PH+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is KJTOEQRPJFNJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29OP.CHF3O3S/c1-2-3-4-5-12-21-26-22-17-19-25(20-18-22)27(23-13-8-6-9-14-23)24-15-10-7-11-16-24;2-1(3,4)8(5,6)7/h6-11,13-20H,2-5,12,21H2,1H3;(H,5,6,7).
What are the key properties of (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate?
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 526.56 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 159154922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).