[1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

C34H45F5O7S2 — CID 140854874

IUPAC[1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)S1(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)CCOCC1
InChIInChI=1S/C34H45F5O7S2/c1-31(2,28(40)27-10-8-26(9-11-27)25-6-4-3-5-7-25)47(14-12-44-13-15-47)46-48(42,43)34(38,39)29(33(35,36)37)45-30(41)32-19-22-16-23(20-32)18-24(17-22)21-32/h8-11,22-25,29H,3-7,12-21H2,1-2H3
InChIKeyXUXFERJBXWMEKA-UHFFFAOYSA-N
MW724.85 g/mol
LogP8.08
Rot. Bonds10

About [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

[1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (PubChem CID 140854874) has the molecular formula C34H45F5O7S2 and a molecular weight of 724.85 g/mol. Its IUPAC name is [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
PubChem CID140854874
Molecular FormulaC34H45F5O7S2
Molecular Weight724.85 g/mol
Exact Mass724.25
IUPAC Name[1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)S1(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)CCOCC1
InChIInChI=1S/C34H45F5O7S2/c1-31(2,28(40)27-10-8-26(9-11-27)25-6-4-3-5-7-25)47(14-12-44-13-15-47)46-48(42,43)34(38,39)29(33(35,36)37)45-30(41)32-19-22-16-23(20-32)18-24(17-22)21-32/h8-11,22-25,29H,3-7,12-21H2,1-2H3
InChIKeyXUXFERJBXWMEKA-UHFFFAOYSA-N
XLogP8.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.85
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 24755562
[1-(1-Adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate
CID 68178538
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoro-propane-1-sulfonate;(4-tert-butylphenyl)-diphenyl-sulfonium
CID 87123884
2-(Cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 87124024
[1,1,1,3,3-Pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate
CID 87124025
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone
CID 87614171
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 87614907
(4-Oxo-1-adamantyl) 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 91131937
1-Adamantyl 2,2-difluoro-2-(1-phenacylthiolan-1-yl)oxysulfonylacetate
CID 91454441
[4-[4-(4-Tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate
CID 118253797
1,1-Difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid
CID 123386743

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (CID 140854874) is [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)S1(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)CCOCC1.
What is the InChIKey of [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The InChIKey is XUXFERJBXWMEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F5O7S2/c1-31(2,28(40)27-10-8-26(9-11-27)25-6-4-3-5-7-25)47(14-12-44-13-15-47)46-48(42,43)34(38,39)29(33(35,36)37)45-30(41)32-19-22-16-23(20-32)18-24(17-22)21-32/h8-11,22-25,29H,3-7,12-21H2,1-2H3.
What are the key properties of [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
[1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate has a molecular weight of 724.85 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[1-(4-cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 140854874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).