1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene

C38H38F8O2S2 — CID 101439566

IUPAC1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)SCc3ccc(-c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38F8O2S2/c1-3-5-23-47-33-19-15-31(16-20-33)29-11-7-27(8-12-29)25-49-37(43,44)35(39,40)36(41,42)38(45,46)50-26-28-9-13-30(14-10-28)32-17-21-34(22-18-32)48-24-6-4-2/h7-22H,3-6,23-26H2,1-2H3
InChIKeyRMDHIXGIEBKZJM-UHFFFAOYSA-N
MW742.84 g/mol
LogP13.00
Rot. Bonds19

About 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene

1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene (PubChem CID 101439566) has the molecular formula C38H38F8O2S2 and a molecular weight of 742.84 g/mol. Its IUPAC name is 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene
PubChem CID101439566
Molecular FormulaC38H38F8O2S2
Molecular Weight742.84 g/mol
Exact Mass742.22
IUPAC Name1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)SCc3ccc(-c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38F8O2S2/c1-3-5-23-47-33-19-15-31(16-20-33)29-11-7-27(8-12-29)25-49-37(43,44)35(39,40)36(41,42)38(45,46)50-26-28-9-13-30(14-10-28)32-17-21-34(22-18-32)48-24-6-4-2/h7-22H,3-6,23-26H2,1-2H3
InChIKeyRMDHIXGIEBKZJM-UHFFFAOYSA-N
XLogP13.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene with MolForge

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Related Compounds

1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
CID 19789101
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1-pentoxy-4-phenylbenzene
CID 7021155
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene?
The IUPAC name of 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene (CID 101439566) is 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene is CCCCOc1ccc(-c2ccc(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)SCc3ccc(-c4ccc(OCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene?
The InChIKey is RMDHIXGIEBKZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F8O2S2/c1-3-5-23-47-33-19-15-31(16-20-33)29-11-7-27(8-12-29)25-49-37(43,44)35(39,40)36(41,42)38(45,46)50-26-28-9-13-30(14-10-28)32-17-21-34(22-18-32)48-24-6-4-2/h7-22H,3-6,23-26H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene?
1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene has a molecular weight of 742.84 g/mol, XLogP of 13.00, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene is sourced from PubChem (CID 101439566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).