(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

C36H47F2O6S2+ — CID 158715020

IUPAC(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
SMILESCC(C)C1CC(C(C)C)OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)O1
InChIInChI=1S/C36H46F2O6S2/c1-23(2)32-22-33(24(3)4)44-35(9,43-32)27-12-18-30(19-13-27)45(29-16-10-26(11-17-29)34(6,7)8)31-20-14-28(15-21-31)42-25(5)36(37,38)46(39,40)41/h10-21,23-25,32-33H,22H2,1-9H3/p+1
InChIKeyYUNBFKHGJSEUOA-UHFFFAOYSA-O
MW677.90 g/mol
LogP8.99
Rot. Bonds10

About (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

(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 (PubChem CID 158715020) has the molecular formula C36H47F2O6S2+ and a molecular weight of 677.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158715020
Molecular FormulaC36H47F2O6S2+
Molecular Weight677.90 g/mol
Exact Mass677.28
IUPAC Name(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
SMILESCC(C)C1CC(C(C)C)OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)O1
InChIInChI=1S/C36H46F2O6S2/c1-23(2)32-22-33(24(3)4)44-35(9,43-32)27-12-18-30(19-13-27)45(29-16-10-26(11-17-29)34(6,7)8)31-20-14-28(15-21-31)42-25(5)36(37,38)46(39,40)41/h10-21,23-25,32-33H,22H2,1-9H3/p+1
InChIKeyYUNBFKHGJSEUOA-UHFFFAOYSA-O
XLogP8.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.90
LogP ≤ 58.99
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1CC(C(C)C)OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)O)cc3)c3ccc(C(C)(C)C)cc3)cc2)O1.
What is the InChIKey of (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?
The InChIKey is YUNBFKHGJSEUOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46F2O6S2/c1-23(2)32-22-33(24(3)4)44-35(9,43-32)27-12-18-30(19-13-27)45(29-16-10-26(11-17-29)34(6,7)8)31-20-14-28(15-21-31)42-25(5)36(37,38)46(39,40)41/h10-21,23-25,32-33H,22H2,1-9H3/p+1.
What are the key properties of (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?
(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 has a molecular weight of 677.90 g/mol, XLogP of 8.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-methyl-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 158715020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).