tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate

C100H113F4O12S3+3 — CID 159962490

IUPACtris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C24H25O2S.C14H20F2O3.C14H18F2O3/c3*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14/h3*5-18H,4H2,1-3H3;9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3/q3*+1;;
InChIKeyODMWDNMIBULDGH-UHFFFAOYSA-N
MW1679.18 g/mol
LogP23.47
Rot. Bonds24

About tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate

tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate (PubChem CID 159962490) has the molecular formula C100H113F4O12S3+3 and a molecular weight of 1679.18 g/mol. Its IUPAC name is tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Nametris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
PubChem CID159962490
Molecular FormulaC100H113F4O12S3+3
Molecular Weight1679.18 g/mol
Exact Mass1677.73
IUPAC Nametris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C24H25O2S.C14H20F2O3.C14H18F2O3/c3*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14/h3*5-18H,4H2,1-3H3;9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3/q3*+1;;
InChIKeyODMWDNMIBULDGH-UHFFFAOYSA-N
XLogP23.47
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001679.18
LogP ≤ 523.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate with MolForge

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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
Diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium
CID 140915939
[1,1,1,3,3-Pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 140941655
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
CID 157433688
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium
CID 157470509
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;tris([4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 157516858

Frequently Asked Questions

What is the IUPAC name of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?
The IUPAC name of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate (CID 159962490) is tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate.
What is the SMILES notation for tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?
The canonical SMILES for tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?
The InChIKey is ODMWDNMIBULDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H25O2S.C14H20F2O3.C14H18F2O3/c3*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14/h3*5-18H,4H2,1-3H3;9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3/q3*+1;;.
What are the key properties of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?
tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate has a molecular weight of 1679.18 g/mol, XLogP of 23.47, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 159962490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).