(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium

C32H34F5O7S2+ — CID 159436527

IUPAC(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C32H33F5O7S2/c1-20(31(33,34)46(39,40)41)43-27(38)21-7-13-24(14-8-21)45(25-15-9-22(10-16-25)28(2,3)4)26-17-11-23(12-18-26)30(6)42-19-29(5,44-30)32(35,36)37/h7-18,20H,19H2,1-6H3/p+1
InChIKeyUOIALSUCBBYUKR-UHFFFAOYSA-O
MW689.74 g/mol
LogP7.65
Rot. Bonds8

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium (PubChem CID 159436527) has the molecular formula C32H34F5O7S2+ and a molecular weight of 689.74 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium
PubChem CID159436527
Molecular FormulaC32H34F5O7S2+
Molecular Weight689.74 g/mol
Exact Mass689.17
IUPAC Name(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)cc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C32H33F5O7S2/c1-20(31(33,34)46(39,40)41)43-27(38)21-7-13-24(14-8-21)45(25-15-9-22(10-16-25)28(2,3)4)26-17-11-23(12-18-26)30(6)42-19-29(5,44-30)32(35,36)37/h7-18,20H,19H2,1-6H3/p+1
InChIKeyUOIALSUCBBYUKR-UHFFFAOYSA-O
XLogP7.65
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium 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 (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium (CID 159436527) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium is CC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(C)(C(F)(F)F)O3)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)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium?
The InChIKey is UOIALSUCBBYUKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33F5O7S2/c1-20(31(33,34)46(39,40)41)43-27(38)21-7-13-24(14-8-21)45(25-15-9-22(10-16-25)28(2,3)4)26-17-11-23(12-18-26)30(6)42-19-29(5,44-30)32(35,36)37/h7-18,20H,19H2,1-6H3/p+1.
What are the key properties of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium?
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium has a molecular weight of 689.74 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 159436527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).