sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide

C97H115F4NaO17S3+2 — CID 157061621

IUPACsodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OC[C-](F)F)C12CC3CC(CC(C3)C1)C2.O=S(=O)=O.[Na+]
InChIInChI=1S/2C35H39O5S.C14H20F2O2.C13H17F2O2.Na.O3S/c2*1-23-14-31(41(29-10-6-4-7-11-29)30-12-8-5-9-13-30)15-24(2)34(23)39-21-32(36)38-22-33(37)40-35(3)27-17-25-16-26(19-27)20-28(35)18-25;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;;1-4(2)3/h2*4-15,25-28H,16-22H2,1-3H3;9-11H,2-8H2,1H3;8-10H,1-7H2;;/q2*+1;;-1;+1;
InChIKeyHCYWQQHYOPYGIT-UHFFFAOYSA-N
MW1748.15 g/mol
LogP16.73
Rot. Bonds24

About sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide

sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide (PubChem CID 157061621) has the molecular formula C97H115F4NaO17S3+2 and a molecular weight of 1748.15 g/mol. Its IUPAC name is sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide.

Molecular Properties

Compound Namesodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide
PubChem CID157061621
Molecular FormulaC97H115F4NaO17S3+2
Molecular Weight1748.15 g/mol
Exact Mass1746.71
IUPAC Namesodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OC[C-](F)F)C12CC3CC(CC(C3)C1)C2.O=S(=O)=O.[Na+]
InChIInChI=1S/2C35H39O5S.C14H20F2O2.C13H17F2O2.Na.O3S/c2*1-23-14-31(41(29-10-6-4-7-11-29)30-12-8-5-9-13-30)15-24(2)34(23)39-21-32(36)38-22-33(37)40-35(3)27-17-25-16-26(19-27)20-28(35)18-25;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;;1-4(2)3/h2*4-15,25-28H,16-22H2,1-3H3;9-11H,2-8H2,1H3;8-10H,1-7H2;;/q2*+1;;-1;+1;
InChIKeyHCYWQQHYOPYGIT-UHFFFAOYSA-N
XLogP16.73
TPSA227.47 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.15
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide with MolForge

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Related Compounds

Methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
CID 10327967
[4-(3-{4'-[3-(4-Methoxycarbonylmethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl)-propylsulfanyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 10463020
2-[4-[2-Ethoxy-3,3-bis[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 21986901
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
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
Ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate
CID 87538728
[2-[2-Methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
CID 90781165
[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

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide?
The IUPAC name of sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide (CID 157061621) is sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide.
What is the SMILES notation for sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide?
The canonical SMILES for sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide is CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OC[C-](F)F)C12CC3CC(CC(C3)C1)C2.O=S(=O)=O.[Na+].
What is the InChIKey of sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide?
The InChIKey is HCYWQQHYOPYGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H39O5S.C14H20F2O2.C13H17F2O2.Na.O3S/c2*1-23-14-31(41(29-10-6-4-7-11-29)30-12-8-5-9-13-30)15-24(2)34(23)39-21-32(36)38-22-33(37)40-35(3)27-17-25-16-26(19-27)20-28(35)18-25;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;;1-4(2)3/h2*4-15,25-28H,16-22H2,1-3H3;9-11H,2-8H2,1H3;8-10H,1-7H2;;/q2*+1;;-1;+1;.
What are the key properties of sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide?
sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide has a molecular weight of 1748.15 g/mol, XLogP of 16.73, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide is sourced from PubChem (CID 157061621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).