[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium

C28H21I3NO3S+ — CID 153464214

IUPAC[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium
SMILESCC(=O)N(C)c1c(I)cc(I)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c1I
InChIInChI=1S/C28H21I3NO3S/c1-18(33)32(2)27-24(30)17-23(29)25(26(27)31)28(34)35-19-13-15-22(16-14-19)36(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3/q+1
InChIKeyGSGREQFPGJBVCI-UHFFFAOYSA-N
MW832.26 g/mol
LogP7.80
Rot. Bonds6

About [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium

[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium (PubChem CID 153464214) has the molecular formula C28H21I3NO3S+ and a molecular weight of 832.26 g/mol. Its IUPAC name is [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium
PubChem CID153464214
Molecular FormulaC28H21I3NO3S+
Molecular Weight832.26 g/mol
Exact Mass831.84
IUPAC Name[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium
SMILESCC(=O)N(C)c1c(I)cc(I)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c1I
InChIInChI=1S/C28H21I3NO3S/c1-18(33)32(2)27-24(30)17-23(29)25(26(27)31)28(34)35-19-13-15-22(16-14-19)36(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3/q+1
InChIKeyGSGREQFPGJBVCI-UHFFFAOYSA-N
XLogP7.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.26
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 158537340
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 153464190
1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422759
phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422758
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204

Frequently Asked Questions

What is the IUPAC name of [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium (CID 153464214) is [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium is CC(=O)N(C)c1c(I)cc(I)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c1I.
What is the InChIKey of [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is GSGREQFPGJBVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21I3NO3S/c1-18(33)32(2)27-24(30)17-23(29)25(26(27)31)28(34)35-19-13-15-22(16-14-19)36(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3/q+1.
What are the key properties of [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium?
[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 832.26 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 153464214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).