[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C28H25F9O5S2 — CID 87781844

IUPAC[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H25O2S.C4HF9O3S/c1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-14,17-18H,1,15-16H2,2-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyZWWITFNUSNBHNM-UHFFFAOYSA-M
MW676.62 g/mol
LogP7.90
Rot. Bonds11

About [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87781844) has the molecular formula C28H25F9O5S2 and a molecular weight of 676.62 g/mol. Its IUPAC name is [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87781844
Molecular FormulaC28H25F9O5S2
Molecular Weight676.62 g/mol
Exact Mass676.10
IUPAC Name[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H25O2S.C4HF9O3S/c1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-14,17-18H,1,15-16H2,2-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyZWWITFNUSNBHNM-UHFFFAOYSA-M
XLogP7.90
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87781844) is [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZWWITFNUSNBHNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O2S.C4HF9O3S/c1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-14,17-18H,1,15-16H2,2-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 676.62 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87781844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).