[[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C28H25F9O5S2 — CID 87781845

IUPAC[[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COCCOc1c(C)cc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C28H25F9O5S2/c1-4-40-15-16-41-24-19(2)17-23(18-20(24)3)43(21-11-7-5-8-12-21,22-13-9-6-10-14-22)42-44(38,39)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-14,17-18H,1,15-16H2,2-3H3
InChIKeyUQHKOJGCKKIINW-UHFFFAOYSA-N
MW676.62 g/mol
LogP8.81
Rot. Bonds13

About [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87781845) has the molecular formula C28H25F9O5S2 and a molecular weight of 676.62 g/mol. Its IUPAC name is [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87781845
Molecular FormulaC28H25F9O5S2
Molecular Weight676.62 g/mol
Exact Mass676.10
IUPAC Name[[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COCCOc1c(C)cc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C28H25F9O5S2/c1-4-40-15-16-41-24-19(2)17-23(18-20(24)3)43(21-11-7-5-8-12-21,22-13-9-6-10-14-22)42-44(38,39)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-14,17-18H,1,15-16H2,2-3H3
InChIKeyUQHKOJGCKKIINW-UHFFFAOYSA-N
XLogP8.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 58.81
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87781845) is [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C=COCCOc1c(C)cc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is UQHKOJGCKKIINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F9O5S2/c1-4-40-15-16-41-24-19(2)17-23(18-20(24)3)43(21-11-7-5-8-12-21,22-13-9-6-10-14-22)42-44(38,39)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-14,17-18H,1,15-16H2,2-3H3.
What are the key properties of [[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 676.62 g/mol, XLogP of 8.81, 13 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]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87781845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).