3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium

C35H38F4O5S2 — CID 87126245

IUPAC3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
SMILESCCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-13(16(18,19)17(20,21)27(23,24)25)26-14(22)15-7-10-4-11(8-15)6-12(5-10)9-15/h1-15H;10-13H,2-9H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyJTVXRZRMFUIDJU-UHFFFAOYSA-M
MW678.81 g/mol
LogP8.47
Rot. Bonds10

About 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium

3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium (PubChem CID 87126245) has the molecular formula C35H38F4O5S2 and a molecular weight of 678.81 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
PubChem CID87126245
Molecular FormulaC35H38F4O5S2
Molecular Weight678.81 g/mol
Exact Mass678.21
IUPAC Name3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
SMILESCCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-13(16(18,19)17(20,21)27(23,24)25)26-14(22)15-7-10-4-11(8-15)6-12(5-10)9-15/h1-15H;10-13H,2-9H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyJTVXRZRMFUIDJU-UHFFFAOYSA-M
XLogP8.47
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium (CID 87126245) is 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium is CCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
The InChIKey is JTVXRZRMFUIDJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H24F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-13(16(18,19)17(20,21)27(23,24)25)26-14(22)15-7-10-4-11(8-15)6-12(5-10)9-15/h1-15H;10-13H,2-9H2,1H3,(H,23,24,25)/q+1;/p-1.
What are the key properties of 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium has a molecular weight of 678.81 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87126245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).