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

C25H21BrO6S — CID 126073262

IUPAC[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
SMILESO=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)c(Br)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C25H21BrO6S/c26-17-14-15(12-13-20(17)32-33(29,30)16-6-2-1-3-7-16)23-24-18(27)8-4-10-21(24)31-22-11-5-9-19(28)25(22)23/h1-3,6-7,12-14,23H,4-5,8-11H2
InChIKeyMXCYROYDSLFCBV-UHFFFAOYSA-N
MW529.41 g/mol
LogP5.34
Rot. Bonds4

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

[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate (PubChem CID 126073262) has the molecular formula C25H21BrO6S and a molecular weight of 529.41 g/mol. Its IUPAC name is [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
PubChem CID126073262
Molecular FormulaC25H21BrO6S
Molecular Weight529.41 g/mol
Exact Mass528.02
IUPAC Name[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
SMILESO=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)c(Br)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C25H21BrO6S/c26-17-14-15(12-13-20(17)32-33(29,30)16-6-2-1-3-7-16)23-24-18(27)8-4-10-21(24)31-22-11-5-9-19(28)25(22)23/h1-3,6-7,12-14,23H,4-5,8-11H2
InChIKeyMXCYROYDSLFCBV-UHFFFAOYSA-N
XLogP5.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
The IUPAC name of [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate (CID 126073262) is [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
The canonical SMILES for [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate is O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)c(Br)c1)C1=C(CCCC1=O)O2.
What is the InChIKey of [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
The InChIKey is MXCYROYDSLFCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO6S/c26-17-14-15(12-13-20(17)32-33(29,30)16-6-2-1-3-7-16)23-24-18(27)8-4-10-21(24)31-22-11-5-9-19(28)25(22)23/h1-3,6-7,12-14,23H,4-5,8-11H2.
What are the key properties of [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate has a molecular weight of 529.41 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 126073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).