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

C36H41F9O5S2 — CID 87574591

IUPACbis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COCCOc1c(C)cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H41O2S.C4HF9O3S/c1-10-33-19-20-34-30-23(2)21-29(22-24(30)3)35(27-15-11-25(12-16-27)31(4,5)6)28-17-13-26(14-18-28)32(7,8)9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-18,21-22H,1,19-20H2,2-9H3;(H,14,15,16)/q+1;/p-1
InChIKeyOEDCJDQHEPBDTM-UHFFFAOYSA-M
MW788.83 g/mol
LogP10.49
Rot. Bonds11

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

bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87574591) 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]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87574591
Molecular FormulaC36H41F9O5S2
Molecular Weight788.83 g/mol
Exact Mass788.23
IUPAC Namebis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COCCOc1c(C)cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H41O2S.C4HF9O3S/c1-10-33-19-20-34-30-23(2)21-29(22-24(30)3)35(27-15-11-25(12-16-27)31(4,5)6)28-17-13-26(14-18-28)32(7,8)9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-18,21-22H,1,19-20H2,2-9H3;(H,14,15,16)/q+1;/p-1
InChIKeyOEDCJDQHEPBDTM-UHFFFAOYSA-M
XLogP10.49
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 510.49
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 bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;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]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87574591) is bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;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]sulfanium;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]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C=COCCOc1c(C)cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OEDCJDQHEPBDTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H41O2S.C4HF9O3S/c1-10-33-19-20-34-30-23(2)21-29(22-24(30)3)35(27-15-11-25(12-16-27)31(4,5)6)28-17-13-26(14-18-28)32(7,8)9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-18,21-22H,1,19-20H2,2-9H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 788.83 g/mol, XLogP of 10.49, 11 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]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87574591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).