2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium

C33H36F4O7S2 — CID 158198176

IUPAC2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)OC(=O)C1CC(C(=O)OC(C)C)C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H22F4O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)25-12(20)9-5-10(13(21)26-8(3)4)11(6-9)14(16,17)15(18,19)27(22,23)24/h1-15H;7-11H,5-6H2,1-4H3,(H,22,23,24)/q+1;/p-1
InChIKeyGAPFVOVIAVBWKK-UHFFFAOYSA-M
MW684.77 g/mol
LogP7.09
Rot. Bonds10

About 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium

2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium (PubChem CID 158198176) has the molecular formula C33H36F4O7S2 and a molecular weight of 684.77 g/mol. Its IUPAC name is 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
PubChem CID158198176
Molecular FormulaC33H36F4O7S2
Molecular Weight684.77 g/mol
Exact Mass684.18
IUPAC Name2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)OC(=O)C1CC(C(=O)OC(C)C)C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H22F4O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)25-12(20)9-5-10(13(21)26-8(3)4)11(6-9)14(16,17)15(18,19)27(22,23)24/h1-15H;7-11H,5-6H2,1-4H3,(H,22,23,24)/q+1;/p-1
InChIKeyGAPFVOVIAVBWKK-UHFFFAOYSA-M
XLogP7.09
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium (CID 158198176) is 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium is CC(C)OC(=O)C1CC(C(=O)OC(C)C)C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The InChIKey is GAPFVOVIAVBWKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H22F4O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)25-12(20)9-5-10(13(21)26-8(3)4)11(6-9)14(16,17)15(18,19)27(22,23)24/h1-15H;7-11H,5-6H2,1-4H3,(H,22,23,24)/q+1;/p-1.
What are the key properties of 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium has a molecular weight of 684.77 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 158198176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).