bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate

C36H46F3IO5S2 — CID 87123743

IUPACbis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccccc1[S+](c1ccc(F)cc1)c1ccccc1C(C)(C)C.O=C(OCCCCCCCCI)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C26H30FS.C10H17F2IO5S/c1-25(2,3)21-11-7-9-13-23(21)28(20-17-15-19(27)16-18-20)24-14-10-8-12-22(24)26(4,5)6;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h7-18H,1-6H3;1-8H2,(H,15,16,17)/q+1;/p-1
InChIKeyHIKBAVSZKPLOIV-UHFFFAOYSA-M
MW806.79 g/mol
LogP9.96
Rot. Bonds13

About bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate

bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate (PubChem CID 87123743) has the molecular formula C36H46F3IO5S2 and a molecular weight of 806.79 g/mol. Its IUPAC name is bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate.

Molecular Properties

Compound Namebis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
PubChem CID87123743
Molecular FormulaC36H46F3IO5S2
Molecular Weight806.79 g/mol
Exact Mass806.18
IUPAC Namebis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccccc1[S+](c1ccc(F)cc1)c1ccccc1C(C)(C)C.O=C(OCCCCCCCCI)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C26H30FS.C10H17F2IO5S/c1-25(2,3)21-11-7-9-13-23(21)28(20-17-15-19(27)16-18-20)24-14-10-8-12-22(24)26(4,5)6;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h7-18H,1-6H3;1-8H2,(H,15,16,17)/q+1;/p-1
InChIKeyHIKBAVSZKPLOIV-UHFFFAOYSA-M
XLogP9.96
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.79
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
The IUPAC name of bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate (CID 87123743) is bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate.
What is the SMILES notation for bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
The canonical SMILES for bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate is CC(C)(C)c1ccccc1[S+](c1ccc(F)cc1)c1ccccc1C(C)(C)C.O=C(OCCCCCCCCI)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
The InChIKey is HIKBAVSZKPLOIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30FS.C10H17F2IO5S/c1-25(2,3)21-11-7-9-13-23(21)28(20-17-15-19(27)16-18-20)24-14-10-8-12-22(24)26(4,5)6;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h7-18H,1-6H3;1-8H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate has a molecular weight of 806.79 g/mol, XLogP of 9.96, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate is sourced from PubChem (CID 87123743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).