[4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

C52H44F18O6S — CID 122542475

IUPAC[4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCCCC(OCCCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1)OCCCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C52H44F18O6S/c1-2-9-46(73-20-7-3-5-18-71-34-14-10-30(11-15-34)32-22-38(53)47(39(54)23-32)51(62,63)75-36-26-42(57)49(61)43(58)27-36)74-21-8-4-6-19-72-35-16-12-31(13-17-35)33-24-40(55)48(41(56)25-33)52(64,65)76-37-28-44(59)50(45(60)29-37)77(66,67,68,69)70/h10-17,22-29,46H,2-9,18-21H2,1H3
InChIKeyCDHFWBFWECLECW-UHFFFAOYSA-N
MW1138.95 g/mol
LogP18.14
Rot. Bonds27

About [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

[4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 122542475) has the molecular formula C52H44F18O6S and a molecular weight of 1138.95 g/mol. Its IUPAC name is [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
PubChem CID122542475
Molecular FormulaC52H44F18O6S
Molecular Weight1138.95 g/mol
Exact Mass1138.26
IUPAC Name[4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCCCC(OCCCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1)OCCCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C52H44F18O6S/c1-2-9-46(73-20-7-3-5-18-71-34-14-10-30(11-15-34)32-22-38(53)47(39(54)23-32)51(62,63)75-36-26-42(57)49(61)43(58)27-36)74-21-8-4-6-19-72-35-16-12-31(13-17-35)33-24-40(55)48(41(56)25-33)52(64,65)76-37-28-44(59)50(45(60)29-37)77(66,67,68,69)70/h10-17,22-29,46H,2-9,18-21H2,1H3
InChIKeyCDHFWBFWECLECW-UHFFFAOYSA-N
XLogP18.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.95
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(6-Ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene
CID 20612790
2-[2-[4-[3,5-Difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20656624
2-[2-[4-[3,5-Difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20656625
2-[4-[4-[Difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
1,2,4,5-Tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene
CID 20870684
2-[[5-[4-[6-[6-[4-[2-(oxan-2-yloxy)-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-[4-(trifluoromethyl)phenyl]hexyl]sulfanyl-6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]oxane
CID 21868883
[4-[[2,6-Difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-lambda6-sulfane
CID 45279928
1-(4-Cyclohexylcyclohexyl)-4-[difluoro-(4-methylphenoxy)methyl]benzene;5-[4-[2-(4-cyclohexylcyclohexyl)ethyl]phenyl]-1,3-difluoro-2-methylbenzene;5-[[4-(4-cyclohexylcyclohexyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-methylbenzene;4-[[4-(4-cyclohexylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-methylbenzene
CID 54165927
2-[Difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 57604531
1-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-[4-[[4-[4-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 57616690
1-[Difluoro-(4-methylphenoxy)methyl]-4-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methoxy]benzene
CID 57713477
2-[(3,5-Difluoro-4-methylphenoxy)-difluoromethyl]-5-[4-[[4-(3,5-difluoro-4-methylphenyl)phenoxy]methoxy]phenyl]-1,3-difluorobenzene
CID 57713486

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 122542475) is [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is CCCC(OCCCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1)OCCCCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is CDHFWBFWECLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44F18O6S/c1-2-9-46(73-20-7-3-5-18-71-34-14-10-30(11-15-34)32-22-38(53)47(39(54)23-32)51(62,63)75-36-26-42(57)49(61)43(58)27-36)74-21-8-4-6-19-72-35-16-12-31(13-17-35)33-24-40(55)48(41(56)25-33)52(64,65)76-37-28-44(59)50(45(60)29-37)77(66,67,68,69)70/h10-17,22-29,46H,2-9,18-21H2,1H3.
What are the key properties of [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
[4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 1138.95 g/mol, XLogP of 18.14, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[5-[1-[5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]pentoxy]butoxy]pentoxy]phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 122542475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).