3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium

C28H32F3NO6S3 — CID 159340957

IUPAC3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H17F3NO6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h1-15H;4-7H2,1-3H3/q+1;-1
InChIKeyLGDCCNDZLSCOSL-UHFFFAOYSA-N
MW631.76 g/mol
LogP6.69
Rot. Bonds11

About 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium

3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium (PubChem CID 159340957) has the molecular formula C28H32F3NO6S3 and a molecular weight of 631.76 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
PubChem CID159340957
Molecular FormulaC28H32F3NO6S3
Molecular Weight631.76 g/mol
Exact Mass631.13
IUPAC Name3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H17F3NO6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h1-15H;4-7H2,1-3H3/q+1;-1
InChIKeyLGDCCNDZLSCOSL-UHFFFAOYSA-N
XLogP6.69
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-Difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
CID 22389812
2-Carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium
CID 23118488
Triphenylsulfonium 2-acetoxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 23149405
Triphenylsulfonium 1,1,2-trifluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 46737778
Triphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632753
4-Tert-butylphenyldiphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632754
Triphenylsulfonium 2-valeryloxy-1,1-difluoroethanesulfonate
CID 86638824
Triphenylsulfonium 2-(2,2-dimethylpropionyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644256
Triphenylsulfonium 1,1-difluoro-2-(2-methyl-acryloyloxy)-ethane-1-sulfonate
CID 86648110
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 86660804
4-Fluorophenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-pivaloyloxypropane-1-sulfonate
CID 86665359
Methyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87083521

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium (CID 159340957) is 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium is CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The InChIKey is LGDCCNDZLSCOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C10H17F3NO6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h1-15H;4-7H2,1-3H3/q+1;-1.
What are the key properties of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium has a molecular weight of 631.76 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium is sourced from PubChem (CID 159340957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).