(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate

C28H30F2O5S2 — CID 86667398

IUPAC(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23S.C6H8F2O5S/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-17H,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyTVRUUEQTCMMODJ-UHFFFAOYSA-M
MW548.67 g/mol
LogP6.32
Rot. Bonds7

About (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate

(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate (PubChem CID 86667398) has the molecular formula C28H30F2O5S2 and a molecular weight of 548.67 g/mol. Its IUPAC name is (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate.

Molecular Properties

Compound Name(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate
PubChem CID86667398
Molecular FormulaC28H30F2O5S2
Molecular Weight548.67 g/mol
Exact Mass548.15
IUPAC Name(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23S.C6H8F2O5S/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-17H,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyTVRUUEQTCMMODJ-UHFFFAOYSA-M
XLogP6.32
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate 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 (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The IUPAC name of (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate (CID 86667398) is (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate.
What is the SMILES notation for (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The canonical SMILES for (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The InChIKey is TVRUUEQTCMMODJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C6H8F2O5S/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-17H,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate?
(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate has a molecular weight of 548.67 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate is sourced from PubChem (CID 86667398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).