1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium

C61H79F2O14S2+ — CID 159081654

IUPAC1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium
SMILESCC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1CC(CC(CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H64F2O14S.C18H15S/c1-22-25-16-31(32(17-25)33(46)19-35(47)58-40(2,3)4)30(22)18-26(37(49)59-42(7)28-11-23-10-24(13-28)14-29(42)12-23)15-27(36(48)57-34-8-9-55-38(34)50)20-41(5,6)39(51)56-21-43(44,45)60(52,53)54;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h22-34,46H,8-21H2,1-7H3,(H,52,53,54);1-15H/q;+1
InChIKeyKAXYSFRCKWGFNU-UHFFFAOYSA-N
MW1138.42 g/mol
LogP10.84
Rot. Bonds20

About 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium

1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium (PubChem CID 159081654) has the molecular formula C61H79F2O14S2+ and a molecular weight of 1138.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium
PubChem CID159081654
Molecular FormulaC61H79F2O14S2+
Molecular Weight1138.42 g/mol
Exact Mass1137.49
IUPAC Name1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium
SMILESCC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1CC(CC(CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H64F2O14S.C18H15S/c1-22-25-16-31(32(17-25)33(46)19-35(47)58-40(2,3)4)30(22)18-26(37(49)59-42(7)28-11-23-10-24(13-28)14-29(42)12-23)15-27(36(48)57-34-8-9-55-38(34)50)20-41(5,6)39(51)56-21-43(44,45)60(52,53)54;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h22-34,46H,8-21H2,1-7H3,(H,52,53,54);1-15H/q;+1
InChIKeyKAXYSFRCKWGFNU-UHFFFAOYSA-N
XLogP10.84
TPSA206.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.42
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium (CID 159081654) is 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium is CC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1CC(CC(CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium?
The InChIKey is KAXYSFRCKWGFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64F2O14S.C18H15S/c1-22-25-16-31(32(17-25)33(46)19-35(47)58-40(2,3)4)30(22)18-26(37(49)59-42(7)28-11-23-10-24(13-28)14-29(42)12-23)15-27(36(48)57-34-8-9-55-38(34)50)20-41(5,6)39(51)56-21-43(44,45)60(52,53)54;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h22-34,46H,8-21H2,1-7H3,(H,52,53,54);1-15H/q;+1.
What are the key properties of 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium?
1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium has a molecular weight of 1138.42 g/mol, XLogP of 10.84, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium is sourced from PubChem (CID 159081654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).