[2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate

C28H32F2O6S2 — CID 123329091

IUPAC[2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C28H32F2O6S2/c1-21(2)26(31)35-20-28(29,30)38(32,33,34)37(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-18-16-22(17-19-25)36-27(3,4)5/h6-19H,1,20H2,2-5H3,(H2,32,33,34)
InChIKeyACZJOKUANYSQQJ-UHFFFAOYSA-N
MW566.69 g/mol
LogP7.54
Rot. Bonds9

About [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate

[2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate (PubChem CID 123329091) has the molecular formula C28H32F2O6S2 and a molecular weight of 566.69 g/mol. Its IUPAC name is [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate
PubChem CID123329091
Molecular FormulaC28H32F2O6S2
Molecular Weight566.69 g/mol
Exact Mass566.16
IUPAC Name[2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C28H32F2O6S2/c1-21(2)26(31)35-20-28(29,30)38(32,33,34)37(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-18-16-22(17-19-25)36-27(3,4)5/h6-19H,1,20H2,2-5H3,(H2,32,33,34)
InChIKeyACZJOKUANYSQQJ-UHFFFAOYSA-N
XLogP7.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate 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-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate (CID 123329091) is [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate?
The InChIKey is ACZJOKUANYSQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2O6S2/c1-21(2)26(31)35-20-28(29,30)38(32,33,34)37(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-18-16-22(17-19-25)36-27(3,4)5/h6-19H,1,20H2,2-5H3,(H2,32,33,34).
What are the key properties of [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate?
[2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate has a molecular weight of 566.69 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123329091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).