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

C25H22O6S — CID 126073276

IUPAC[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
SMILESO=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C25H22O6S/c26-19-11-5-13-21-24(19)23(25-20(27)12-6-14-22(25)30-21)16-7-4-8-17(15-16)31-32(28,29)18-9-2-1-3-10-18/h1-4,7-10,15,23H,5-6,11-14H2
InChIKeyDBPGWYODNHTMER-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.58
Rot. Bonds4

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

[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate (PubChem CID 126073276) has the molecular formula C25H22O6S and a molecular weight of 450.51 g/mol. Its IUPAC name is [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
PubChem CID126073276
Molecular FormulaC25H22O6S
Molecular Weight450.51 g/mol
Exact Mass450.11
IUPAC Name[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
SMILESO=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C25H22O6S/c26-19-11-5-13-21-24(19)23(25-20(27)12-6-14-22(25)30-21)16-7-4-8-17(15-16)31-32(28,29)18-9-2-1-3-10-18/h1-4,7-10,15,23H,5-6,11-14H2
InChIKeyDBPGWYODNHTMER-UHFFFAOYSA-N
XLogP4.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.58
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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Related Compounds

[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate
CID 126073246
[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073262
[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 2295610
[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126080408
9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126077377
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2288515
2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126261859
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 98535499
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
CID 126078375
9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126084114
[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 [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
The IUPAC name of [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate (CID 126073276) is [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
The canonical SMILES for [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate is O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)O2.
What is the InChIKey of [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
The InChIKey is DBPGWYODNHTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6S/c26-19-11-5-13-21-24(19)23(25-20(27)12-6-14-22(25)30-21)16-7-4-8-17(15-16)31-32(28,29)18-9-2-1-3-10-18/h1-4,7-10,15,23H,5-6,11-14H2.
What are the key properties of [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate?
[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate has a molecular weight of 450.51 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 126073276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).