[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate

C52H31F3O6S — CID 118214502

IUPAC[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(Sc2ccc3c(c2)C(c2ccc(OC(=O)c4ccc(F)cc4)cc2)(c2ccc(OC(=O)c4ccc(F)cc4)cc2)c2ccccc2-3)cc1)c1ccc(F)cc1
InChIInChI=1S/C52H31F3O6S/c53-37-15-5-32(6-16-37)49(56)59-40-21-11-35(12-22-40)52(36-13-23-41(24-14-36)60-50(57)33-7-17-38(54)18-8-33)47-4-2-1-3-45(47)46-30-29-44(31-48(46)52)62-43-27-25-42(26-28-43)61-51(58)34-9-19-39(55)20-10-34/h1-31H
InChIKeyHNRDPLKYSNBYJL-UHFFFAOYSA-N
MW840.87 g/mol
LogP12.28
Rot. Bonds10

About [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate

[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate (PubChem CID 118214502) has the molecular formula C52H31F3O6S and a molecular weight of 840.87 g/mol. Its IUPAC name is [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate
PubChem CID118214502
Molecular FormulaC52H31F3O6S
Molecular Weight840.87 g/mol
Exact Mass840.18
IUPAC Name[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(Sc2ccc3c(c2)C(c2ccc(OC(=O)c4ccc(F)cc4)cc2)(c2ccc(OC(=O)c4ccc(F)cc4)cc2)c2ccccc2-3)cc1)c1ccc(F)cc1
InChIInChI=1S/C52H31F3O6S/c53-37-15-5-32(6-16-37)49(56)59-40-21-11-35(12-22-40)52(36-13-23-41(24-14-36)60-50(57)33-7-17-38(54)18-8-33)47-4-2-1-3-45(47)46-30-29-44(31-48(46)52)62-43-27-25-42(26-28-43)61-51(58)34-9-19-39(55)20-10-34/h1-31H
InChIKeyHNRDPLKYSNBYJL-UHFFFAOYSA-N
XLogP12.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate (CID 118214502) is [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate is O=C(Oc1ccc(Sc2ccc3c(c2)C(c2ccc(OC(=O)c4ccc(F)cc4)cc2)(c2ccc(OC(=O)c4ccc(F)cc4)cc2)c2ccccc2-3)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate?
The InChIKey is HNRDPLKYSNBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F3O6S/c53-37-15-5-32(6-16-37)49(56)59-40-21-11-35(12-22-40)52(36-13-23-41(24-14-36)60-50(57)33-7-17-38(54)18-8-33)47-4-2-1-3-45(47)46-30-29-44(31-48(46)52)62-43-27-25-42(26-28-43)61-51(58)34-9-19-39(55)20-10-34/h1-31H.
What are the key properties of [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate?
[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate has a molecular weight of 840.87 g/mol, XLogP of 12.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 118214502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).