adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)

C67H60F3O4S3+ — CID 158195466

IUPACadamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C11H16O2.C2HF3O2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3-2(4,5)1(6)7/h3*1-15H;7-9H,1-6H2,(H,12,13);(H,6,7)/q3*+1;;/p-2
InChIKeySBAXPNVLRYUWCG-UHFFFAOYSA-L
MW1082.41 g/mol
LogP14.60
Rot. Bonds10

About adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)

adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium) (PubChem CID 158195466) has the molecular formula C67H60F3O4S3+ and a molecular weight of 1082.41 g/mol. Its IUPAC name is adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium).

Molecular Properties

Compound Nameadamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)
PubChem CID158195466
Molecular FormulaC67H60F3O4S3+
Molecular Weight1082.41 g/mol
Exact Mass1081.36
IUPAC Nameadamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C11H16O2.C2HF3O2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3-2(4,5)1(6)7/h3*1-15H;7-9H,1-6H2,(H,12,13);(H,6,7)/q3*+1;;/p-2
InChIKeySBAXPNVLRYUWCG-UHFFFAOYSA-L
XLogP14.60
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.41
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)?
The IUPAC name of adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium) (CID 158195466) is adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium).
What is the SMILES notation for adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)?
The canonical SMILES for adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium) is O=C([O-])C(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)?
The InChIKey is SBAXPNVLRYUWCG-UHFFFAOYSA-L. The full InChI is InChI=1S/3C18H15S.C11H16O2.C2HF3O2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3-2(4,5)1(6)7/h3*1-15H;7-9H,1-6H2,(H,12,13);(H,6,7)/q3*+1;;/p-2.
What are the key properties of adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)?
adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium) has a molecular weight of 1082.41 g/mol, XLogP of 14.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium) is sourced from PubChem (CID 158195466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).