[4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C56H48F2O9S — CID 58769580

About [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769580) has the molecular formula C56H48F2O9S and a molecular weight of 935.05 g/mol. Its IUPAC name is [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769580
• Molecular Formula: C56H48F2O9S
• Molecular Weight: 935.05 g/mol
• Exact Mass: 934.30
• IUPAC Name: [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: O=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(Oc4ccc(S(=O)(O)(O)CC5CCOC5)cc4)c(CCC4CCOC4)c3)c2)cc1
• InChI: InChI=1S/C56H48F2O9S/c57-47-17-11-42(12-18-47)54(59)40-7-3-38(4-8-40)44-15-25-51(39-5-9-41(10-6-39)55(60)43-13-19-48(58)20-14-43)52(32-44)56(61)46-16-26-53(45(31-46)2-1-36-27-29-65-33-36)67-49-21-23-50(24-22-49)68(62,63,64)35-37-28-30-66-34-37/h3-26,31-32,36-37H,1-2,27-30,33-35H2,(H2,62,63,64)
• InChIKey: ONYHLULYIXJQJA-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.05
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769580) is [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The canonical SMILES for [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(Oc4ccc(S(=O)(O)(O)CC5CCOC5)cc4)c(CCC4CCOC4)c3)c2)cc1.

What is the InChIKey of [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The InChIKey is ONYHLULYIXJQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48F2O9S/c57-47-17-11-42(12-18-47)54(59)40-7-3-38(4-8-40)44-15-25-51(39-5-9-41(10-6-39)55(60)43-13-19-48(58)20-14-43)52(32-44)56(61)46-16-26-53(45(31-46)2-1-36-27-29-65-33-36)67-49-21-23-50(24-22-49)68(62,63,64)35-37-28-30-66-34-37/h3-26,31-32,36-37H,1-2,27-30,33-35H2,(H2,62,63,64).

What are the key properties of [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

[4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 935.05 g/mol, XLogP of 11.91, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[4-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).