[2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate

C30H34F2O7S2 — CID 123445507

About [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 123445507) has the molecular formula C30H34F2O7S2 and a molecular weight of 608.72 g/mol. Its IUPAC name is [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate
• PubChem CID: 123445507
• Molecular Formula: C30H34F2O7S2
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.17
• IUPAC Name: [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H34F2O7S2/c1-22(2)28(34)38-20-27(33)39-21-30(31,32)41(35,36,37)40(24-12-8-6-9-13-24,25-14-10-7-11-15-25)26-18-16-23(17-19-26)29(3,4)5/h6-19H,1,20-21H2,2-5H3,(H2,35,36,37)
• InChIKey: KPNOCZHRGPEUCJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 123445507) is [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

The InChIKey is KPNOCZHRGPEUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2O7S2/c1-22(2)28(34)38-20-27(33)39-21-30(31,32)41(35,36,37)40(24-12-8-6-9-13-24,25-14-10-7-11-15-25)26-18-16-23(17-19-26)29(3,4)5/h6-19H,1,20-21H2,2-5H3,(H2,35,36,37).

What are the key properties of [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

[2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 608.72 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethoxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123445507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).