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

C36H41F9O5S2 — CID 87574592

IUPAC[bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-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)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C36H41F9O5S2/c1-10-48-19-20-49-30-23(2)21-29(22-24(30)3)51(27-15-11-25(12-16-27)31(4,5)6,28-17-13-26(14-18-28)32(7,8)9)50-52(46,47)36(44,45)34(39,40)33(37,38)35(41,42)43/h10-18,21-22H,1,19-20H2,2-9H3
InChIKeyWLWJUGSNXWEYLZ-UHFFFAOYSA-N
MW788.83 g/mol
LogP11.41
Rot. Bonds13

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

[bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87574592) has the molecular formula C36H41F9O5S2 and a molecular weight of 788.83 g/mol. Its IUPAC name is [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87574592
Molecular FormulaC36H41F9O5S2
Molecular Weight788.83 g/mol
Exact Mass788.23
IUPAC Name[bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-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)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C36H41F9O5S2/c1-10-48-19-20-49-30-23(2)21-29(22-24(30)3)51(27-15-11-25(12-16-27)31(4,5)6,28-17-13-26(14-18-28)32(7,8)9)50-52(46,47)36(44,45)34(39,40)33(37,38)35(41,42)43/h10-18,21-22H,1,19-20H2,2-9H3
InChIKeyWLWJUGSNXWEYLZ-UHFFFAOYSA-N
XLogP11.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 511.41
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 [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87574592) is [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-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)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WLWJUGSNXWEYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F9O5S2/c1-10-48-19-20-49-30-23(2)21-29(22-24(30)3)51(27-15-11-25(12-16-27)31(4,5)6,28-17-13-26(14-18-28)32(7,8)9)50-52(46,47)36(44,45)34(39,40)33(37,38)35(41,42)43/h10-18,21-22H,1,19-20H2,2-9H3.
What are the key properties of [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 788.83 g/mol, XLogP of 11.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87574592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).