sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride

C178H195ClF8NaO29S11+3 — CID 158119013

About sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride

sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride (PubChem CID 158119013) has the molecular formula C178H195ClF8NaO29S11+3 and a molecular weight of 3361.65 g/mol. Its IUPAC name is sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride.

Molecular Properties

• Compound Name: sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride
• PubChem CID: 158119013
• Molecular Formula: C178H195ClF8NaO29S11+3
• Molecular Weight: 3361.65 g/mol
• Exact Mass: 3358.02
• IUPAC Name: sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride
• SMILES: C.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(OC12CC3CC(C1)C(=O)C(C3)C2)[C-](F)F.O=S(=O)=O.SCCS.[Cl-].[Na+]
• InChI: InChI=1S/C32H33O3S3.3C30H29O4S.C15H20F2O2S2.2C13H16F2O3.C12H13F2O3.C2H6S2.CH4.ClH.Na.O3S/c33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;3*31-28(34-30-17-21-15-22(18-30)29(32)23(16-21)19-30)20-33-24-11-13-27(14-12-24)35(25-7-3-1-4-8-25)26-9-5-2-6-10-26;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;13-10(14)11(16)17-12-3-6-1-7(4-12)9(15)8(2-6)5-12;3-1-2-4;;;;1-4(2)3/h1-14,23-25H,15-22H2;3*1-14,21-23H,15-20H2;9-11H,2-8H2,1H3;2*7-9H,2-6H2,1H3;6-8H,1-5H2;3-4H,1-2H2;1H4;1H;;/q4*+1;;;;-1;;;;+1;/p-1
• InChIKey: BHKHKTHVXAAGBK-UHFFFAOYSA-M
• XLogP: 30.21
• TPSA: 400.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3361.65
LogP ≤ 5	30.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride?

The IUPAC name of sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride (CID 158119013) is sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride.

What is the SMILES notation for sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride?

The canonical SMILES for sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride is C.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(OC12CC3CC(C1)C(=O)C(C3)C2)[C-](F)F.O=S(=O)=O.SCCS.[Cl-].[Na+].

What is the InChIKey of sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride?

The InChIKey is BHKHKTHVXAAGBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H33O3S3.3C30H29O4S.C15H20F2O2S2.2C13H16F2O3.C12H13F2O3.C2H6S2.CH4.ClH.Na.O3S/c33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;3*31-28(34-30-17-21-15-22(18-30)29(32)23(16-21)19-30)20-33-24-11-13-27(14-12-24)35(25-7-3-1-4-8-25)26-9-5-2-6-10-26;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;13-10(14)11(16)17-12-3-6-1-7(4-12)9(15)8(2-6)5-12;3-1-2-4;;;;1-4(2)3/h1-14,23-25H,15-22H2;3*1-14,21-23H,15-20H2;9-11H,2-8H2,1H3;2*7-9H,2-6H2,1H3;6-8H,1-5H2;3-4H,1-2H2;1H4;1H;;/q4*+1;;;;-1;;;;+1;/p-1.

What are the key properties of sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride?

sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride has a molecular weight of 3361.65 g/mol, XLogP of 30.21, 37 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride is sourced from PubChem (CID 158119013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).