1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium

C62H86F4O8S2+2 — CID 158857400

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C17H21O2S.C17H25O2S.2C14H20F2O2/c1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h3-8H,2,9-13H2,1H3;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3/q2*+1;;
InChIKeyJAFODMLFJZCIGA-UHFFFAOYSA-N
MW1099.49 g/mol
LogP13.68
Rot. Bonds13

About 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium

1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium (PubChem CID 158857400) has the molecular formula C62H86F4O8S2+2 and a molecular weight of 1099.49 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium
PubChem CID158857400
Molecular FormulaC62H86F4O8S2+2
Molecular Weight1099.49 g/mol
Exact Mass1098.57
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C17H21O2S.C17H25O2S.2C14H20F2O2/c1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h3-8H,2,9-13H2,1H3;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3/q2*+1;;
InChIKeyJAFODMLFJZCIGA-UHFFFAOYSA-N
XLogP13.68
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.49
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium with MolForge

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Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
[4-[3-[3-(3,3-Dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769591
1-[4-[4-[4-(4-Ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690932
4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid
CID 70476642
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-benzoyloxy-1,1,3,3,3-pentafluoro-propane-1-sulfonate
CID 86664297
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium (CID 158857400) is 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium?
The InChIKey is JAFODMLFJZCIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O2S.C17H25O2S.2C14H20F2O2/c1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h3-8H,2,9-13H2,1H3;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3/q2*+1;;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium?
1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium has a molecular weight of 1099.49 g/mol, XLogP of 13.68, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium is sourced from PubChem (CID 158857400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).