[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

C105H111IO10S3 — CID 167531844

IUPAC[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C24H18IOS.C18H15S.3C11H14O3/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;25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h10-21H,1-9H3;1-18H;1-15H;3*6-8H,1-5H2,(H,13,14)/q3*+1;;;/p-3
InChIKeyABQBFXHISMIRSA-UHFFFAOYSA-K
MW1756.14 g/mol
LogP21.03
Rot. Bonds14

About [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (PubChem CID 167531844) has the molecular formula C105H111IO10S3 and a molecular weight of 1756.14 g/mol. Its IUPAC name is [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
PubChem CID167531844
Molecular FormulaC105H111IO10S3
Molecular Weight1756.14 g/mol
Exact Mass1754.64
IUPAC Name[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C24H18IOS.C18H15S.3C11H14O3/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;25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h10-21H,1-9H3;1-18H;1-15H;3*6-8H,1-5H2,(H,13,14)/q3*+1;;;/p-3
InChIKeyABQBFXHISMIRSA-UHFFFAOYSA-K
XLogP21.03
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001756.14
LogP ≤ 521.03
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 159085190
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 163736279
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium
CID 157246543

Frequently Asked Questions

What is the IUPAC name of [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (CID 167531844) is [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is ABQBFXHISMIRSA-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H39S.C24H18IOS.C18H15S.3C11H14O3/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;25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h10-21H,1-9H3;1-18H;1-15H;3*6-8H,1-5H2,(H,13,14)/q3*+1;;;/p-3.
What are the key properties of [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 1756.14 g/mol, XLogP of 21.03, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 167531844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).