1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium

C47H65F2O5S+ — CID 157347084

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium
SMILESCC.CC.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC1(OC(=O)C(C)(C)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C29H33O3S.C14H20F2O2.2C2H6/c1-4-29(21-11-12-22-29)32-27(30)28(2,3)31-23-17-19-26(20-18-23)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;2*1-2/h5-10,13-20H,4,11-12,21-22H2,1-3H3;9-11H,2-8H2,1H3;2*1-2H3/q+1;;;
InChIKeyBHCDUNJOCOQFOO-UHFFFAOYSA-N
MW780.10 g/mol
LogP12.66
Rot. Bonds11

About 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium

1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium (PubChem CID 157347084) has the molecular formula C47H65F2O5S+ and a molecular weight of 780.10 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium
PubChem CID157347084
Molecular FormulaC47H65F2O5S+
Molecular Weight780.10 g/mol
Exact Mass779.45
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium
SMILESCC.CC.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC1(OC(=O)C(C)(C)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C29H33O3S.C14H20F2O2.2C2H6/c1-4-29(21-11-12-22-29)32-27(30)28(2,3)31-23-17-19-26(20-18-23)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;2*1-2/h5-10,13-20H,4,11-12,21-22H2,1-3H3;9-11H,2-8H2,1H3;2*1-2H3/q+1;;;
InChIKeyBHCDUNJOCOQFOO-UHFFFAOYSA-N
XLogP12.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.10
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
Ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate
CID 24990050
[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
Ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate
CID 70298523
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87657070
2-[4-[Diphenyl(trifluoromethyl)-lambda4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate
CID 90273720
[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate
CID 91370152
[2-[2-Methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
CID 91468759
2-(1-Adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate
CID 123902891
Ethyl 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]propanoate
CID 140038857
2-(1-Adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate
CID 140515612
[3-[2-(3-Cyclohexylpentan-3-yloxy)-2-oxoethoxy]phenyl]-bis(4-fluorophenyl)sulfanium
CID 140699203

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium (CID 157347084) is 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium is CC.CC.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC1(OC(=O)C(C)(C)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium?
The InChIKey is BHCDUNJOCOQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33O3S.C14H20F2O2.2C2H6/c1-4-29(21-11-12-22-29)32-27(30)28(2,3)31-23-17-19-26(20-18-23)33(24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;2*1-2/h5-10,13-20H,4,11-12,21-22H2,1-3H3;9-11H,2-8H2,1H3;2*1-2H3/q+1;;;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium has a molecular weight of 780.10 g/mol, XLogP of 12.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 157347084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).