[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate

C51H34F6O5S — CID 140512590

IUPAC[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate
SMILESO=C(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C51H34F6O5S/c52-50(53,54)36-26-30-42(31-27-36)63(41-24-14-5-15-25-41,43-32-28-37(29-33-43)51(55,56)57)62-49(58)44-34-45(59-38-18-8-2-9-19-38)47(60-39-20-10-3-11-21-39)48(61-40-22-12-4-13-23-40)46(44)35-16-6-1-7-17-35/h1-34H
InChIKeyHCQNZBOGFGKOKV-UHFFFAOYSA-N
MW872.88 g/mol
LogP15.82
Rot. Bonds12

About [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate

[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate (PubChem CID 140512590) has the molecular formula C51H34F6O5S and a molecular weight of 872.88 g/mol. Its IUPAC name is [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate.

Molecular Properties

Compound Name[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate
PubChem CID140512590
Molecular FormulaC51H34F6O5S
Molecular Weight872.88 g/mol
Exact Mass872.20
IUPAC Name[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate
SMILESO=C(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C51H34F6O5S/c52-50(53,54)36-26-30-42(31-27-36)63(41-24-14-5-15-25-41,43-32-28-37(29-33-43)51(55,56)57)62-49(58)44-34-45(59-38-18-8-2-9-19-38)47(60-39-20-10-3-11-21-39)48(61-40-22-12-4-13-23-40)46(44)35-16-6-1-7-17-35/h1-34H
InChIKeyHCQNZBOGFGKOKV-UHFFFAOYSA-N
XLogP15.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.88
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[6-methoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10418292
Methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate
CID 14931460
Ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
Ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 10485399
Octoxyphenylphenyl iodonium tetrakis(penta-fluorophenyl)gallate
CID 129713804
3,4,5,18,19,20-Hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
CID 134834337
[4-[1,2,3,3,3-Pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone
CID 19821210
3,4,5-Tris[4-(heptadecafluorooctyl)butoxy]benzoic acid 4-(1-pyrenyl)butyl ester
CID 22719299
3,4,5-Tris(3,4,5-trifluorophenoxy)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 53776033
3,4,5-Tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid
CID 54234259
Methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate
CID 57025759
Methyl 2-[2-methoxycarbonyl-4,5,6-tris(phenylmethoxy)-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(3,4,5-trifluorophenyl)benzoate
CID 57931693

Frequently Asked Questions

What is the IUPAC name of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate?
The IUPAC name of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate (CID 140512590) is [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate.
What is the SMILES notation for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate?
The canonical SMILES for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate is O=C(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1.
What is the InChIKey of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate?
The InChIKey is HCQNZBOGFGKOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34F6O5S/c52-50(53,54)36-26-30-42(31-27-36)63(41-24-14-5-15-25-41,43-32-28-37(29-33-43)51(55,56)57)62-49(58)44-34-45(59-38-18-8-2-9-19-38)47(60-39-20-10-3-11-21-39)48(61-40-22-12-4-13-23-40)46(44)35-16-6-1-7-17-35/h1-34H.
What are the key properties of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate?
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate has a molecular weight of 872.88 g/mol, XLogP of 15.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 3,4,5-triphenoxy-2-phenylbenzoate is sourced from PubChem (CID 140512590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).