[1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate

C36H39F5O3S — CID 123307981

IUPAC[1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate
SMILESCC(OCc1cccc(S(C)(c2ccccc2)c2ccccc2)c1)C(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C36H39F5O3S/c1-24(35(37,38)32(36(39,40)41)44-33(42)34-20-26-16-27(21-34)18-28(17-26)22-34)43-23-25-10-9-15-31(19-25)45(2,29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-15,19,24,26-28,32H,16-18,20-23H2,1-2H3
InChIKeyFAYRNMBWFZEGAU-UHFFFAOYSA-N
MW646.76 g/mol
LogP9.83
Rot. Bonds10

About [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate

[1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate (PubChem CID 123307981) has the molecular formula C36H39F5O3S and a molecular weight of 646.76 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate
PubChem CID123307981
Molecular FormulaC36H39F5O3S
Molecular Weight646.76 g/mol
Exact Mass646.25
IUPAC Name[1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate
SMILESCC(OCc1cccc(S(C)(c2ccccc2)c2ccccc2)c1)C(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C36H39F5O3S/c1-24(35(37,38)32(36(39,40)41)44-33(42)34-20-26-16-27(21-34)18-28(17-26)22-34)43-23-25-10-9-15-31(19-25)45(2,29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-15,19,24,26-28,32H,16-18,20-23H2,1-2H3
InChIKeyFAYRNMBWFZEGAU-UHFFFAOYSA-N
XLogP9.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(3-Phenylsulfanylphenyl)prop-2-enyl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 53788453
[3-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxy-2,2-difluoro-3-oxo-1-phenylpropyl] adamantane-1-carboxylate
CID 117966740
[2,2-Difluoro-3-oxo-1-phenyl-3-(triphenyl-lambda4-sulfanyl)oxypropyl] adamantane-1-carboxylate
CID 117968457
Triphenylsulfonium 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenyl propionate
CID 131737015
4-Tert-butylphenyldiphenyl sulfonium 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenyl propionate
CID 131737016
2,2-Difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium
CID 157062680
1,1,1,3,3-Pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
CID 157152627
2,2-Difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium
CID 158365389
Sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate
CID 158373862
5,5-Difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium
CID 158707545
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium
CID 158915942
3,3-Difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
CID 159715631

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate (CID 123307981) is [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate is CC(OCc1cccc(S(C)(c2ccccc2)c2ccccc2)c1)C(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate?
The InChIKey is FAYRNMBWFZEGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F5O3S/c1-24(35(37,38)32(36(39,40)41)44-33(42)34-20-26-16-27(21-34)18-28(17-26)22-34)43-23-25-10-9-15-31(19-25)45(2,29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-15,19,24,26-28,32H,16-18,20-23H2,1-2H3.
What are the key properties of [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate?
[1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate has a molecular weight of 646.76 g/mol, XLogP of 9.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-4-[[3-[methyl(diphenyl)-λ4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 123307981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).