(4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium

C36H39F8O8S2+ — CID 159002814

IUPAC(4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C36H38F8O8S2/c1-21-16-28(17-22(2)30(21)52-29(45)18-49-23(3)35(41,42)54(46,47)48)53(26-12-8-24(9-13-26)31(4,5)6)27-14-10-25(11-15-27)32(7)50-19-33(37,38)36(43,44)34(39,40)20-51-32/h8-17,23H,18-20H2,1-7H3/p+1
InChIKeyJKBLQWAZYWCPRQ-UHFFFAOYSA-O
MW815.82 g/mol
LogP8.61
Rot. Bonds10

About (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium (PubChem CID 159002814) has the molecular formula C36H39F8O8S2+ and a molecular weight of 815.82 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
PubChem CID159002814
Molecular FormulaC36H39F8O8S2+
Molecular Weight815.82 g/mol
Exact Mass815.20
IUPAC Name(4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C36H38F8O8S2/c1-21-16-28(17-22(2)30(21)52-29(45)18-49-23(3)35(41,42)54(46,47)48)53(26-12-8-24(9-13-26)31(4,5)6)27-14-10-25(11-15-27)32(7)50-19-33(37,38)36(43,44)34(39,40)20-51-32/h8-17,23H,18-20H2,1-7H3/p+1
InChIKeyJKBLQWAZYWCPRQ-UHFFFAOYSA-O
XLogP8.61
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.82
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium (CID 159002814) is (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium is Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
The InChIKey is JKBLQWAZYWCPRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38F8O8S2/c1-21-16-28(17-22(2)30(21)52-29(45)18-49-23(3)35(41,42)54(46,47)48)53(26-12-8-24(9-13-26)31(4,5)6)27-14-10-25(11-15-27)32(7)50-19-33(37,38)36(43,44)34(39,40)20-51-32/h8-17,23H,18-20H2,1-7H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?
(4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium has a molecular weight of 815.82 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 159002814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).