bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)

C153H172F10O11S4+4 — CID 158344828

About bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)

bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 158344828) has the molecular formula C153H172F10O11S4+4 and a molecular weight of 2505.30 g/mol. Its IUPAC name is bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)
• PubChem CID: 158344828
• Molecular Formula: C153H172F10O11S4+4
• Molecular Weight: 2505.30 g/mol
• Exact Mass: 2503.16
• IUPAC Name: bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H23OS.3C18H15S.C17H24F2O2.3C15H22F2O2.C15H14F2O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17(2,18)19)21-16(20)13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;2*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13/h4-17H,1-3H3;3*1-15H;8-15H,3-7H2,1-2H3;2*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;3-10H,1-2H3/q4*+1
• InChIKey: GRPHBPMCQFCSPC-UHFFFAOYSA-N
• XLogP: 39.46
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2505.30
LogP ≤ 5	39.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)?

The IUPAC name of bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium) (CID 158344828) is bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium).

What is the SMILES notation for bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)?

The canonical SMILES for bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)?

The InChIKey is GRPHBPMCQFCSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23OS.3C18H15S.C17H24F2O2.3C15H22F2O2.C15H14F2O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17(2,18)19)21-16(20)13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;2*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13/h4-17H,1-3H3;3*1-15H;8-15H,3-7H2,1-2H3;2*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;3-10H,1-2H3/q4*+1;;;;;.

What are the key properties of bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)?

bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 2505.30 g/mol, XLogP of 39.46, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 158344828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).