[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium

C30H33F4O6S2+ — CID 159160820

IUPAC[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H32F4O6S2/c1-20(30(33,34)42(35,36)37)39-22-13-17-25(18-14-22)41(23-9-7-6-8-10-23)24-15-11-21(12-16-24)28(5)38-19-29(31,32)26(40-28)27(2,3)4/h6-18,20,26H,19H2,1-5H3/p+1
InChIKeyMKYADKKDKZSWAV-UHFFFAOYSA-O
MW629.71 g/mol
LogP7.30
Rot. Bonds8

About [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium

[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium (PubChem CID 159160820) has the molecular formula C30H33F4O6S2+ and a molecular weight of 629.71 g/mol. Its IUPAC name is [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
PubChem CID159160820
Molecular FormulaC30H33F4O6S2+
Molecular Weight629.71 g/mol
Exact Mass629.16
IUPAC Name[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H32F4O6S2/c1-20(30(33,34)42(35,36)37)39-22-13-17-25(18-14-22)41(23-9-7-6-8-10-23)24-15-11-21(12-16-24)28(5)38-19-29(31,32)26(40-28)27(2,3)4/h6-18,20,26H,19H2,1-5H3/p+1
InChIKeyMKYADKKDKZSWAV-UHFFFAOYSA-O
XLogP7.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-2-(4-phenoxyphenyl)sulfonyl-1-phenylethanol
CID 19804777
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057146
(4-Butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22316225
Bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22635217
Bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22635221
Bis(p-tert-butoxyphenyl)(p-methylphenyl)sulfonium trifluoromethanesulfonate
CID 22901783
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 23557757
[(4-Methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57264171
[(4-Methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57264172
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
The IUPAC name of [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium (CID 159160820) is [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium.
What is the SMILES notation for [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
The canonical SMILES for [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
The InChIKey is MKYADKKDKZSWAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32F4O6S2/c1-20(30(33,34)42(35,36)37)39-22-13-17-25(18-14-22)41(23-9-7-6-8-10-23)24-15-11-21(12-16-24)28(5)38-19-29(31,32)26(40-28)27(2,3)4/h6-18,20,26H,19H2,1-5H3/p+1.
What are the key properties of [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium has a molecular weight of 629.71 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium is sourced from PubChem (CID 159160820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).