[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate

C25H14I3O4S2+ — CID 147151412

IUPAC[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O4S2/c26-17-13-14-18(27)24(28)23(17)25(29)32-15-9-11-16(12-10-15)33-19-5-1-3-7-21(19)34(30,31)22-8-4-2-6-20(22)33/h1-14H/q+1
InChIKeyBUBHCCBXHCBUMS-UHFFFAOYSA-N
MW823.23 g/mol
LogP6.96
Rot. Bonds3

About [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate

[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate (PubChem CID 147151412) has the molecular formula C25H14I3O4S2+ and a molecular weight of 823.23 g/mol. Its IUPAC name is [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
PubChem CID147151412
Molecular FormulaC25H14I3O4S2+
Molecular Weight823.23 g/mol
Exact Mass822.75
IUPAC Name[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate
SMILESO=C(Oc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H14I3O4S2/c26-17-13-14-18(27)24(28)23(17)25(29)32-15-9-11-16(12-10-15)33-19-5-1-3-7-21(19)34(30,31)22-8-4-2-6-20(22)33/h1-14H/q+1
InChIKeyBUBHCCBXHCBUMS-UHFFFAOYSA-N
XLogP6.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.23
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 87523328
[2,3,5,6-Tetrafluoro-4-(triphenyl-lambda4-sulfanyl)oxysulfonylphenyl] 4-ethenylbenzoate
CID 140113470
[1,1,1,3,3-Pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 140508850
(4-Fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 147981350
Bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 148863559
[4-(3-Fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 152844633
[4-(3-Fluoro-2-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 153464159
(4-Fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464204

Frequently Asked Questions

What is the IUPAC name of [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
The IUPAC name of [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate (CID 147151412) is [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate.
What is the SMILES notation for [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
The canonical SMILES for [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate is O=C(Oc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
The InChIKey is BUBHCCBXHCBUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14I3O4S2/c26-17-13-14-18(27)24(28)23(17)25(29)32-15-9-11-16(12-10-15)33-19-5-1-3-7-21(19)34(30,31)22-8-4-2-6-20(22)33/h1-14H/q+1.
What are the key properties of [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate?
[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate has a molecular weight of 823.23 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,3,6-triiodobenzoate is sourced from PubChem (CID 147151412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).