(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium

C135H158F8O29S8 — CID 158551901

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C22H23OS.C22H23S.C21H21S.4C10H14F2O7S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*11-10(12,20(16,17)18)5-19-9(15)7-4-2-1-3-6(7)8(13)14/h10-21H,1-9H3;4-17H,1-3H3;4-17H,1-3H3;4-15H,1-3H3;4*6-7H,1-5H2,(H,13,14)(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyHPVAJNKHKMYYRR-UHFFFAOYSA-J
MW2653.24 g/mol
LogP28.65
Rot. Bonds33

About (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium

(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium (PubChem CID 158551901) has the molecular formula C135H158F8O29S8 and a molecular weight of 2653.24 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
PubChem CID158551901
Molecular FormulaC135H158F8O29S8
Molecular Weight2653.24 g/mol
Exact Mass2650.85
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C22H23OS.C22H23S.C21H21S.4C10H14F2O7S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*11-10(12,20(16,17)18)5-19-9(15)7-4-2-1-3-6(7)8(13)14/h10-21H,1-9H3;4-17H,1-3H3;4-17H,1-3H3;4-15H,1-3H3;4*6-7H,1-5H2,(H,13,14)(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyHPVAJNKHKMYYRR-UHFFFAOYSA-J
XLogP28.65
TPSA492.43 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002653.24
LogP ≤ 528.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium (CID 158551901) is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
The InChIKey is HPVAJNKHKMYYRR-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H39S.C22H23OS.C22H23S.C21H21S.4C10H14F2O7S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*11-10(12,20(16,17)18)5-19-9(15)7-4-2-1-3-6(7)8(13)14/h10-21H,1-9H3;4-17H,1-3H3;4-17H,1-3H3;4-15H,1-3H3;4*6-7H,1-5H2,(H,13,14)(H,16,17,18)/q4*+1;;;;/p-4.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium has a molecular weight of 2653.24 g/mol, XLogP of 28.65, 33 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)oxy-1,1-difluoroethanesulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 158551901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).