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-difluorobenzenethiol

C52H45F13O6S — CID 134277401

IUPAC4-[[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-difluorobenzenethiol
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)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C52H45F13O6S/c1-2-9-46(68-20-7-3-5-18-66-34-14-10-30(11-15-34)32-22-38(53)47(39(54)23-32)51(62,63)70-36-26-42(57)49(61)43(58)27-36)69-21-8-4-6-19-67-35-16-12-31(13-17-35)33-24-40(55)48(41(56)25-33)52(64,65)71-37-28-44(59)50(72)45(60)29-37/h10-17,22-29,46,72H,2-9,18-21H2,1H3
InChIKeyGOYGQBKVGPWLDS-UHFFFAOYSA-N
MW1044.97 g/mol
LogP15.78
Rot. Bonds26

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-difluorobenzenethiol

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-difluorobenzenethiol (PubChem CID 134277401) has the molecular formula C52H45F13O6S and a molecular weight of 1044.97 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-difluorobenzenethiol.

Molecular Properties

Compound Name4-[[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-difluorobenzenethiol
PubChem CID134277401
Molecular FormulaC52H45F13O6S
Molecular Weight1044.97 g/mol
Exact Mass1044.27
IUPAC Name4-[[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-difluorobenzenethiol
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)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C52H45F13O6S/c1-2-9-46(68-20-7-3-5-18-66-34-14-10-30(11-15-34)32-22-38(53)47(39(54)23-32)51(62,63)70-36-26-42(57)49(61)43(58)27-36)69-21-8-4-6-19-67-35-16-12-31(13-17-35)33-24-40(55)48(41(56)25-33)52(64,65)71-37-28-44(59)50(72)45(60)29-37/h10-17,22-29,46,72H,2-9,18-21H2,1H3
InChIKeyGOYGQBKVGPWLDS-UHFFFAOYSA-N
XLogP15.78
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.97
LogP ≤ 515.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thiol_2', '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-difluorobenzenethiol with MolForge

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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-difluorobenzenethiol?
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-difluorobenzenethiol (CID 134277401) 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-difluorobenzenethiol.
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-difluorobenzenethiol?
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-difluorobenzenethiol 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)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-difluorobenzenethiol?
The InChIKey is GOYGQBKVGPWLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45F13O6S/c1-2-9-46(68-20-7-3-5-18-66-34-14-10-30(11-15-34)32-22-38(53)47(39(54)23-32)51(62,63)70-36-26-42(57)49(61)43(58)27-36)69-21-8-4-6-19-67-35-16-12-31(13-17-35)33-24-40(55)48(41(56)25-33)52(64,65)71-37-28-44(59)50(72)45(60)29-37/h10-17,22-29,46,72H,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-difluorobenzenethiol?
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-difluorobenzenethiol has a molecular weight of 1044.97 g/mol, XLogP of 15.78, 26 rotatable bonds, 1 hydrogen bond donors, and 7 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-difluorobenzenethiol is sourced from PubChem (CID 134277401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).