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

C28H31F2O6S2+ — CID 159393279

IUPAC[4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OC(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C28H30F2O6S2/c1-19(28(29,30)38(31,32)33)34-21-13-17-24(18-14-21)37(22-9-7-6-8-10-22)23-15-11-20(12-16-23)27(5)35-25(36-27)26(2,3)4/h6-19,25H,1-5H3/p+1
InChIKeyUIQZKYHSTBSZIA-UHFFFAOYSA-O
MW565.68 g/mol
LogP6.62
Rot. Bonds8

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

[4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium (PubChem CID 159393279) has the molecular formula C28H31F2O6S2+ and a molecular weight of 565.68 g/mol. Its IUPAC name is [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
PubChem CID159393279
Molecular FormulaC28H31F2O6S2+
Molecular Weight565.68 g/mol
Exact Mass565.15
IUPAC Name[4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OC(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C28H30F2O6S2/c1-19(28(29,30)38(31,32)33)34-21-13-17-24(18-14-21)37(22-9-7-6-8-10-22)23-15-11-20(12-16-23)27(5)35-25(36-27)26(2,3)4/h6-19,25H,1-5H3/p+1
InChIKeyUIQZKYHSTBSZIA-UHFFFAOYSA-O
XLogP6.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.62
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

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
CID 159393276
[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
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-methyl-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]phenyl]sulfanium
CID 158715020
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium
CID 157352153
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 157352154
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 159079776
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,4-dimethyl-1,3-dioxepan-2-yl)phenyl]sulfanium
CID 158636531
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium
CID 158625453
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
(4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 158262308

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
The IUPAC name of [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium (CID 159393279) is [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium.
What is the SMILES notation for [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
The canonical SMILES for [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OC(C(C)(C)C)O3)cc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
The InChIKey is UIQZKYHSTBSZIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30F2O6S2/c1-19(28(29,30)38(31,32)33)34-21-13-17-24(18-14-21)37(22-9-7-6-8-10-22)23-15-11-20(12-16-23)27(5)35-25(36-27)26(2,3)4/h6-19,25H,1-5H3/p+1.
What are the key properties of [4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?
[4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium has a molecular weight of 565.68 g/mol, XLogP of 6.62, 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-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium is sourced from PubChem (CID 159393279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).