5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C35H23F9OS — CID 59328911

IUPAC5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESCCCCSc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C35H23F9OS/c1-2-3-12-46-24-8-4-19(5-9-24)20-6-10-25(27(36)13-20)21-7-11-26(28(37)14-21)22-15-29(38)33(30(39)16-22)35(43,44)45-23-17-31(40)34(42)32(41)18-23/h4-11,13-18H,2-3,12H2,1H3
InChIKeyOTWZLEATVZDCKN-UHFFFAOYSA-N
MW662.62 g/mol
LogP11.68
Rot. Bonds10

About 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 59328911) has the molecular formula C35H23F9OS and a molecular weight of 662.62 g/mol. Its IUPAC name is 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
PubChem CID59328911
Molecular FormulaC35H23F9OS
Molecular Weight662.62 g/mol
Exact Mass662.13
IUPAC Name5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESCCCCSc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C35H23F9OS/c1-2-3-12-46-24-8-4-19(5-9-24)20-6-10-25(27(36)13-20)21-7-11-26(28(37)14-21)22-15-29(38)33(30(39)16-22)35(43,44)45-23-17-31(40)34(42)32(41)18-23/h4-11,13-18H,2-3,12H2,1H3
InChIKeyOTWZLEATVZDCKN-UHFFFAOYSA-N
XLogP11.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 59328911) is 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is CCCCSc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The InChIKey is OTWZLEATVZDCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F9OS/c1-2-3-12-46-24-8-4-19(5-9-24)20-6-10-25(27(36)13-20)21-7-11-26(28(37)14-21)22-15-29(38)33(30(39)16-22)35(43,44)45-23-17-31(40)34(42)32(41)18-23/h4-11,13-18H,2-3,12H2,1H3.
What are the key properties of 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 662.62 g/mol, XLogP of 11.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-butylsulfanylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).