(4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)

C131H132F10O27S10 — CID 158349155

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23OS.C22H23S.2C19H17S.2C6H8F2O5S.3C5H6F2O5S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4(2)5(9)13-3-6(7,8)14(10,11)12;3*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*4-17H,1-3H3;4-17H,1-3H3;2*2-15H,1H3;2*1,3H2,2H3,(H,10,11,12);3*2H,1,3H2,(H,9,10,11)/q5*+1;;;;;/p-5
InChIKeyGSCJXKFCWROGFT-UHFFFAOYSA-I
MW2649.12 g/mol
LogP28.23
Rot. Bonds37

About (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) (PubChem CID 158349155) has the molecular formula C131H132F10O27S10 and a molecular weight of 2649.12 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
PubChem CID158349155
Molecular FormulaC131H132F10O27S10
Molecular Weight2649.12 g/mol
Exact Mass2646.60
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23OS.C22H23S.2C19H17S.2C6H8F2O5S.3C5H6F2O5S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4(2)5(9)13-3-6(7,8)14(10,11)12;3*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*4-17H,1-3H3;4-17H,1-3H3;2*2-15H,1H3;2*1,3H2,2H3,(H,10,11,12);3*2H,1,3H2,(H,9,10,11)/q5*+1;;;;;/p-5
InChIKeyGSCJXKFCWROGFT-UHFFFAOYSA-I
XLogP28.23
TPSA435.96 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds37
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002649.12
LogP ≤ 528.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) with MolForge

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Related Compounds

[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964680
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21965037
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1-[4-[4-[2-[4-[4-(4-Benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57903589
1-[4-[4-[2-[4-[4-(4-Ethylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57925324
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 58027920
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 58133162
4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) (CID 158349155) is (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?
The InChIKey is GSCJXKFCWROGFT-UHFFFAOYSA-I. The full InChI is InChI=1S/2C22H23OS.C22H23S.2C19H17S.2C6H8F2O5S.3C5H6F2O5S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4(2)5(9)13-3-6(7,8)14(10,11)12;3*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*4-17H,1-3H3;4-17H,1-3H3;2*2-15H,1H3;2*1,3H2,2H3,(H,10,11,12);3*2H,1,3H2,(H,9,10,11)/q5*+1;;;;;/p-5.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) has a molecular weight of 2649.12 g/mol, XLogP of 28.23, 37 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) is sourced from PubChem (CID 158349155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).