[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate

C26H23IO7S — CID 126080408

IUPAC[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23IO7S/c1-32-22-14-15(13-17(27)26(22)34-35(30,31)16-7-3-2-4-8-16)23-24-18(28)9-5-11-20(24)33-21-12-6-10-19(29)25(21)23/h2-4,7-8,13-14,23H,5-6,9-12H2,1H3
InChIKeyROONEUFZUGYKRE-UHFFFAOYSA-N
MW606.43 g/mol
LogP5.20
Rot. Bonds5

About [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate

[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate (PubChem CID 126080408) has the molecular formula C26H23IO7S and a molecular weight of 606.43 g/mol. Its IUPAC name is [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate
PubChem CID126080408
Molecular FormulaC26H23IO7S
Molecular Weight606.43 g/mol
Exact Mass606.02
IUPAC Name[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23IO7S/c1-32-22-14-15(13-17(27)26(22)34-35(30,31)16-7-3-2-4-8-16)23-24-18(28)9-5-11-20(24)33-21-12-6-10-19(29)25(21)23/h2-4,7-8,13-14,23H,5-6,9-12H2,1H3
InChIKeyROONEUFZUGYKRE-UHFFFAOYSA-N
XLogP5.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-iodo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126078427
2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126077306
[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073276
[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073262
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
CID 126078375
[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126082354
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126081482
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3626096
2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764444
methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131687
[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126082496
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126081900

Frequently Asked Questions

What is the IUPAC name of [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate (CID 126080408) is [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate is COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate?
The InChIKey is ROONEUFZUGYKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23IO7S/c1-32-22-14-15(13-17(27)26(22)34-35(30,31)16-7-3-2-4-8-16)23-24-18(28)9-5-11-20(24)33-21-12-6-10-19(29)25(21)23/h2-4,7-8,13-14,23H,5-6,9-12H2,1H3.
What are the key properties of [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate?
[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate has a molecular weight of 606.43 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126080408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).