(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium

C26H28F2O4S2+2 — CID 161420890

IUPAC(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium
SMILES[CH2+]C(Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H27F2O4S2/c1-18-6-12-22(13-7-18)33(23-14-8-20(9-15-23)25(3,4)5)24-16-10-21(11-17-24)32-19(2)26(27,28)34(29,30)31/h6-17,19H,2H2,1,3-5H3/q+1/p+1
InChIKeyZAEIVUIJEGGEFK-UHFFFAOYSA-O
MW506.64 g/mol
LogP6.45
Rot. Bonds7

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium (PubChem CID 161420890) has the molecular formula C26H28F2O4S2+2 and a molecular weight of 506.64 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium
PubChem CID161420890
Molecular FormulaC26H28F2O4S2+2
Molecular Weight506.64 g/mol
Exact Mass506.14
IUPAC Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium
SMILES[CH2+]C(Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H27F2O4S2/c1-18-6-12-22(13-7-18)33(23-14-8-20(9-15-23)25(3,4)5)24-16-10-21(11-17-24)32-19(2)26(27,28)34(29,30)31/h6-17,19H,2H2,1,3-5H3/q+1/p+1
InChIKeyZAEIVUIJEGGEFK-UHFFFAOYSA-O
XLogP6.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 161420891
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis(4-methylphenyl)sulfanium
CID 161420888
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
CID 161420886
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
(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
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
(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)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
(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
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium (CID 161420890) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium is [CH2+]C(Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium?
The InChIKey is ZAEIVUIJEGGEFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27F2O4S2/c1-18-6-12-22(13-7-18)33(23-14-8-20(9-15-23)25(3,4)5)24-16-10-21(11-17-24)32-19(2)26(27,28)34(29,30)31/h6-17,19H,2H2,1,3-5H3/q+1/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium?
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium has a molecular weight of 506.64 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium is sourced from PubChem (CID 161420890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).