O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate

C29H20F6OS — CID 170693074

IUPACO-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=S)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C29H20F6OS/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21(22(30)11-18)19-12-23(31)27(24(32)13-19)29(37)36-20-14-25(33)28(35)26(34)15-20/h5-15H,2-4H2,1H3
InChIKeyXGTYSVJSIFHTRE-UHFFFAOYSA-N
MW530.53 g/mol
LogP8.95
Rot. Bonds7

About O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate

O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate (PubChem CID 170693074) has the molecular formula C29H20F6OS and a molecular weight of 530.53 g/mol. Its IUPAC name is O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate.

Molecular Properties

Compound NameO-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate
PubChem CID170693074
Molecular FormulaC29H20F6OS
Molecular Weight530.53 g/mol
Exact Mass530.11
IUPAC NameO-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=S)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C29H20F6OS/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21(22(30)11-18)19-12-23(31)27(24(32)13-19)29(37)36-20-14-25(33)28(35)26(34)15-20/h5-15H,2-4H2,1H3
InChIKeyXGTYSVJSIFHTRE-UHFFFAOYSA-N
XLogP8.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate
CID 165144336
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 144696214
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159306638
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;ethane
CID 144729739
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate
CID 59303977
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951

Frequently Asked Questions

What is the IUPAC name of O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate?
The IUPAC name of O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate (CID 170693074) is O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate.
What is the SMILES notation for O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate?
The canonical SMILES for O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate is CCCCc1ccc(-c2ccc(-c3cc(F)c(C(=S)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate?
The InChIKey is XGTYSVJSIFHTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6OS/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21(22(30)11-18)19-12-23(31)27(24(32)13-19)29(37)36-20-14-25(33)28(35)26(34)15-20/h5-15H,2-4H2,1H3.
What are the key properties of O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate?
O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate has a molecular weight of 530.53 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate is sourced from PubChem (CID 170693074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).