1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene

C41H34F2O6S3 — CID 70988775

IUPAC1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene
SMILESCCC(Oc1ccc(Sc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)F)cc4)cc3)cc2)cc1)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C41H34F2O6S3/c1-3-41(30-6-22-38(23-7-30)51(44,45)39-24-8-31(43)9-25-39)49-34-12-18-36(19-13-34)50-35-16-10-32(11-17-35)48-33-14-26-40(27-15-33)52(46,47)37-20-4-29(5-21-37)28(2)42/h4-28,41H,3H2,1-2H3
InChIKeyPIEMWOGFSAEDKB-UHFFFAOYSA-N
MW756.91 g/mol
LogP11.00
Rot. Bonds13

About 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene

1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene (PubChem CID 70988775) has the molecular formula C41H34F2O6S3 and a molecular weight of 756.91 g/mol. Its IUPAC name is 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene
PubChem CID70988775
Molecular FormulaC41H34F2O6S3
Molecular Weight756.91 g/mol
Exact Mass756.15
IUPAC Name1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene
SMILESCCC(Oc1ccc(Sc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)F)cc4)cc3)cc2)cc1)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C41H34F2O6S3/c1-3-41(30-6-22-38(23-7-30)51(44,45)39-24-8-31(43)9-25-39)49-34-12-18-36(19-13-34)50-35-16-10-32(11-17-35)48-33-14-26-40(27-15-33)52(46,47)37-20-4-29(5-21-37)28(2)42/h4-28,41H,3H2,1-2H3
InChIKeyPIEMWOGFSAEDKB-UHFFFAOYSA-N
XLogP11.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene (CID 70988775) is 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene is CCC(Oc1ccc(Sc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)F)cc4)cc3)cc2)cc1)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene?
The InChIKey is PIEMWOGFSAEDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F2O6S3/c1-3-41(30-6-22-38(23-7-30)51(44,45)39-24-8-31(43)9-25-39)49-34-12-18-36(19-13-34)50-35-16-10-32(11-17-35)48-33-14-26-40(27-15-33)52(46,47)37-20-4-29(5-21-37)28(2)42/h4-28,41H,3H2,1-2H3.
What are the key properties of 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene?
1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene has a molecular weight of 756.91 g/mol, XLogP of 11.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethyl)-4-[4-[4-[4-[1-[4-(4-fluorophenyl)sulfonylphenyl]propoxy]phenyl]sulfanylphenoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 70988775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).