bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide

C50H55F10NO10S3 — CID 157424755

IUPACbis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
SMILESCOc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C46H55O6S.C4F10NO4S2/c1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(47)51-37-12-8-14-39(43(37)49-3)53(36-10-6-5-7-11-36)40-15-9-13-38(44(40)50-4)52-42(48)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-15,28-35H,16-27H2,1-4H3;/q+1;-1
InChIKeyBPVFWIFIUKMVAR-UHFFFAOYSA-N
MW1116.17 g/mol
LogP12.64
Rot. Bonds15

About bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide

bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide (PubChem CID 157424755) has the molecular formula C50H55F10NO10S3 and a molecular weight of 1116.17 g/mol. Its IUPAC name is bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide.

Molecular Properties

Compound Namebis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
PubChem CID157424755
Molecular FormulaC50H55F10NO10S3
Molecular Weight1116.17 g/mol
Exact Mass1115.28
IUPAC Namebis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
SMILESCOc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C46H55O6S.C4F10NO4S2/c1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(47)51-37-12-8-14-39(43(37)49-3)53(36-10-6-5-7-11-36)40-15-9-13-38(44(40)50-4)52-42(48)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-15,28-35H,16-27H2,1-4H3;/q+1;-1
InChIKeyBPVFWIFIUKMVAR-UHFFFAOYSA-N
XLogP12.64
TPSA153.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.17
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate
CID 175756761
bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87491182
[3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate
CID 87492530
bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium
CID 172757306
3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 175760951
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
CID 158714693
2-(2-methyl-1-adamantyl)acetamide
CID 166176592
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 139203165
[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
CID 87491178
2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium
CID 88851039

Frequently Asked Questions

What is the IUPAC name of bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
The IUPAC name of bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide (CID 157424755) is bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide.
What is the SMILES notation for bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
The canonical SMILES for bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide is COc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
The InChIKey is BPVFWIFIUKMVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55O6S.C4F10NO4S2/c1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(47)51-37-12-8-14-39(43(37)49-3)53(36-10-6-5-7-11-36)40-15-9-13-38(44(40)50-4)52-42(48)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-15,28-35H,16-27H2,1-4H3;/q+1;-1.
What are the key properties of bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide has a molecular weight of 1116.17 g/mol, XLogP of 12.64, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide is sourced from PubChem (CID 157424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).