4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium

C27H29F3O5S2 — CID 158907215

IUPAC4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H15F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2,3)7(13)17-5-4-6(10)9(11,12)18(14,15)16/h1-15H;6H,4-5H2,1-3H3,(H,14,15,16)/q+1;/p-1
InChIKeyJGEQTLMNYPALLR-UHFFFAOYSA-M
MW554.65 g/mol
LogP6.22
Rot. Bonds8

About 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium

4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium (PubChem CID 158907215) has the molecular formula C27H29F3O5S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
PubChem CID158907215
Molecular FormulaC27H29F3O5S2
Molecular Weight554.65 g/mol
Exact Mass554.14
IUPAC Name4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H15F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2,3)7(13)17-5-4-6(10)9(11,12)18(14,15)16/h1-15H;6H,4-5H2,1-3H3,(H,14,15,16)/q+1;/p-1
InChIKeyJGEQTLMNYPALLR-UHFFFAOYSA-M
XLogP6.22
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.22
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trifluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
CID 162423152
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87124147
1,1,2-trifluoro-4-methoxybutane-1-sulfonate
CID 58100672
1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium
CID 86609524
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 158053482
[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236
4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate
CID 171598028
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87123839
2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
CID 158500629
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 159160631

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium (CID 158907215) is 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium is CC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The InChIKey is JGEQTLMNYPALLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H15F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2,3)7(13)17-5-4-6(10)9(11,12)18(14,15)16/h1-15H;6H,4-5H2,1-3H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium has a molecular weight of 554.65 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 158907215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).