1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

C170H190F10O29S10 — CID 157180955

IUPAC1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)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(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23S.C21H21S.2C18H15S.4C13H18F2O6S.C13H18F2O5S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h7-19H,1-6H3;4-17H,1-3H3;4-15H,1-3H3;2*1-15H;4*8-9,17-18H,1-7H2;8-10,17H,1-7H2/q5*+1;;;;;/p-5
InChIKeyAOOGHSLMXNPUJF-UHFFFAOYSA-I
MW3208.01 g/mol
LogP36.24
Rot. Bonds45

About 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (PubChem CID 157180955) has the molecular formula C170H190F10O29S10 and a molecular weight of 3208.01 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
PubChem CID157180955
Molecular FormulaC170H190F10O29S10
Molecular Weight3208.01 g/mol
Exact Mass3205.04
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)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(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23S.C21H21S.2C18H15S.4C13H18F2O6S.C13H18F2O5S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h7-19H,1-6H3;4-17H,1-3H3;4-15H,1-3H3;2*1-15H;4*8-9,17-18H,1-7H2;8-10,17H,1-7H2/q5*+1;;;;;/p-5
InChIKeyAOOGHSLMXNPUJF-UHFFFAOYSA-I
XLogP36.24
TPSA420.02 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds45
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003208.01
LogP ≤ 536.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (CID 157180955) is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)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(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The InChIKey is AOOGHSLMXNPUJF-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H31S.C22H23S.C21H21S.2C18H15S.4C13H18F2O6S.C13H18F2O5S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h7-19H,1-6H3;4-17H,1-3H3;4-15H,1-3H3;2*1-15H;4*8-9,17-18H,1-7H2;8-10,17H,1-7H2/q5*+1;;;;;/p-5.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium has a molecular weight of 3208.01 g/mol, XLogP of 36.24, 45 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 157180955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).