bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

C74H67F4O10S5+ — CID 158592492

IUPACbis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
SMILESCC(C)(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H24S2.C18H13S.2C13H16F2O5S/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-12(2,3)10-6-4-9(5-7-10)11(16)20-8-13(14,15)21(17,18)19/h1-24H;1-13H;2*4-7H,8H2,1-3H3,(H,17,18,19)/q+2;+1;;/p-2
InChIKeyHUPOPRYEKSSDGS-UHFFFAOYSA-L
MW1352.67 g/mol
LogP18.17
Rot. Bonds15

About bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (PubChem CID 158592492) has the molecular formula C74H67F4O10S5+ and a molecular weight of 1352.67 g/mol. Its IUPAC name is bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Namebis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
PubChem CID158592492
Molecular FormulaC74H67F4O10S5+
Molecular Weight1352.67 g/mol
Exact Mass1351.33
IUPAC Namebis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
SMILESCC(C)(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H24S2.C18H13S.2C13H16F2O5S/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-12(2,3)10-6-4-9(5-7-10)11(16)20-8-13(14,15)21(17,18)19/h1-24H;1-13H;2*4-7H,8H2,1-3H3,(H,17,18,19)/q+2;+1;;/p-2
InChIKeyHUPOPRYEKSSDGS-UHFFFAOYSA-L
XLogP18.17
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.67
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-vinyl-benzoyloxy)-propane-1-sulfonate
CID 86639514
Triphenylsulfonium 1,1-difluoro-2-(4-vinyl-benzoyloxy)-ethane-1-sulfonate
CID 86640944
[2,2-Difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate
CID 87118529
1,1,3,3,3-Pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 87123800
(4-Tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
CID 87123924
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate
CID 87181284
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 87181444
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate
CID 87275028
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386205

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The IUPAC name of bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (CID 158592492) is bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium is CC(C)(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The InChIKey is HUPOPRYEKSSDGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24S2.C18H13S.2C13H16F2O5S/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-12(2,3)10-6-4-9(5-7-10)11(16)20-8-13(14,15)21(17,18)19/h1-24H;1-13H;2*4-7H,8H2,1-3H3,(H,17,18,19)/q+2;+1;;/p-2.
What are the key properties of bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium has a molecular weight of 1352.67 g/mol, XLogP of 18.17, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158592492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).