2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)

C152H172F8O18S4+4 — CID 157260818

IUPAC2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OCC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(OC(=O)OCC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H36F2O6.4C18H15S.2C14H20F2O3/c1-22(27,28)20(29)32-14-24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;1-22(27,28)14-32-20(29)24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13/h2*16-19,31H,2-15H2,1H3;4*1-15H;2*9-10,18H,2-8H2,1H3/q;;4*+1;;
InChIKeyAXKXXGLORIYUNE-UHFFFAOYSA-N
MW2567.28 g/mol
LogP34.18
Rot. Bonds30

About 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)

2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) (PubChem CID 157260818) has the molecular formula C152H172F8O18S4+4 and a molecular weight of 2567.28 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
PubChem CID157260818
Molecular FormulaC152H172F8O18S4+4
Molecular Weight2567.28 g/mol
Exact Mass2565.13
IUPAC Name2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OCC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(OC(=O)OCC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H36F2O6.4C18H15S.2C14H20F2O3/c1-22(27,28)20(29)32-14-24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;1-22(27,28)14-32-20(29)24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13/h2*16-19,31H,2-15H2,1H3;4*1-15H;2*9-10,18H,2-8H2,1H3/q;;4*+1;;
InChIKeyAXKXXGLORIYUNE-UHFFFAOYSA-N
XLogP34.18
TPSA257.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002567.28
LogP ≤ 534.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?
The IUPAC name of 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) (CID 157260818) is 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OCC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(OC(=O)OCC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?
The InChIKey is AXKXXGLORIYUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H36F2O6.4C18H15S.2C14H20F2O3/c1-22(27,28)20(29)32-14-24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;1-22(27,28)14-32-20(29)24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13/h2*16-19,31H,2-15H2,1H3;4*1-15H;2*9-10,18H,2-8H2,1H3/q;;4*+1;;.
What are the key properties of 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)?
2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) has a molecular weight of 2567.28 g/mol, XLogP of 34.18, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 157260818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).