[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium

C35H43F2O8S2+ — CID 159143000

IUPAC[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccc(C3(C)OCC(C)(C)C(C(C)C)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C35H42F2O8S2/c1-22(2)32-33(6,7)21-43-34(8,45-32)26-14-16-28(17-15-26)46(27-12-10-9-11-13-27)29-18-23(3)31(24(4)19-29)44-30(38)20-42-25(5)35(36,37)47(39,40)41/h9-19,22,25,32H,20-21H2,1-8H3/p+1
InChIKeyJSBUQHQAYLSZTG-UHFFFAOYSA-O
MW693.85 g/mol
LogP7.46
Rot. Bonds11

About [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium

[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 159143000) has the molecular formula C35H43F2O8S2+ and a molecular weight of 693.85 g/mol. Its IUPAC name is [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
PubChem CID159143000
Molecular FormulaC35H43F2O8S2+
Molecular Weight693.85 g/mol
Exact Mass693.24
IUPAC Name[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccc(C3(C)OCC(C)(C)C(C(C)C)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C35H42F2O8S2/c1-22(2)32-33(6,7)21-43-34(8,45-32)26-14-16-28(17-15-26)46(27-12-10-9-11-13-27)29-18-23(3)31(24(4)19-29)44-30(38)20-42-25(5)35(36,37)47(39,40)41/h9-19,22,25,32H,20-21H2,1-8H3/p+1
InChIKeyJSBUQHQAYLSZTG-UHFFFAOYSA-O
XLogP7.46
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 57.46
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': '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-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The IUPAC name of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 159143000) is [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium.
What is the SMILES notation for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The canonical SMILES for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium is Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCC(C)(C)C(C(C)C)O3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The InChIKey is JSBUQHQAYLSZTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42F2O8S2/c1-22(2)32-33(6,7)21-43-34(8,45-32)26-14-16-28(17-15-26)46(27-12-10-9-11-13-27)29-18-23(3)31(24(4)19-29)44-30(38)20-42-25(5)35(36,37)47(39,40)41/h9-19,22,25,32H,20-21H2,1-8H3/p+1.
What are the key properties of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 693.85 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 159143000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).