2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

C44H48F10O12S4 — CID 173081177

IUPAC2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/2C12H15OS.C10H13F5O5S.C10H7F5O5S/c2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;2*11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h2*1-3,6-7H,4-5,8-10H2;6,8H,1-5H2,(H,17,18,19);1-5,8H,(H,17,18,19)/q2*+1;;/p-2
InChIKeyOFFTXQUAIJRUKH-UHFFFAOYSA-L
MW1087.10 g/mol
LogP8.65
Rot. Bonds14

About 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (PubChem CID 173081177) has the molecular formula C44H48F10O12S4 and a molecular weight of 1087.10 g/mol. Its IUPAC name is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).

Molecular Properties

Compound Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
PubChem CID173081177
Molecular FormulaC44H48F10O12S4
Molecular Weight1087.10 g/mol
Exact Mass1086.19
IUPAC Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/2C12H15OS.C10H13F5O5S.C10H7F5O5S/c2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;2*11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h2*1-3,6-7H,4-5,8-10H2;6,8H,1-5H2,(H,17,18,19);1-5,8H,(H,17,18,19)/q2*+1;;/p-2
InChIKeyOFFTXQUAIJRUKH-UHFFFAOYSA-L
XLogP8.65
TPSA201.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.10
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) with MolForge

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

Launch Full Analysis

Related Compounds

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
CID 170526970
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 176635087
[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 91410457
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 86664293
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 161261633
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid
CID 159945677
butyl-phenacyl-phenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);phenacyl(diphenyl)sulfanium
CID 161337535
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162241418

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (CID 173081177) is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).
What is the SMILES notation for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The canonical SMILES for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The InChIKey is OFFTXQUAIJRUKH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H15OS.C10H13F5O5S.C10H7F5O5S/c2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;2*11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h2*1-3,6-7H,4-5,8-10H2;6,8H,1-5H2,(H,17,18,19);1-5,8H,(H,17,18,19)/q2*+1;;/p-2.
What are the key properties of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) has a molecular weight of 1087.10 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is sourced from PubChem (CID 173081177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).