(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate

C28H18N2O11S — CID 132537982

IUPAC(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
SMILESCCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H18N2O11S/c1-2-38-17-8-10-21-24(14-17)39-25-15-18(9-11-22(25)28(21)20-6-4-3-5-19(20)27(31)40-28)41-42(36,37)26-12-7-16(29(32)33)13-23(26)30(34)35/h3-15H,2H2,1H3
InChIKeyRCZYMNNJAPXRDS-UHFFFAOYSA-N
MW590.52 g/mol
LogP5.24
Rot. Bonds7

About (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate

(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate (PubChem CID 132537982) has the molecular formula C28H18N2O11S and a molecular weight of 590.52 g/mol. Its IUPAC name is (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Name(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
PubChem CID132537982
Molecular FormulaC28H18N2O11S
Molecular Weight590.52 g/mol
Exact Mass590.06
IUPAC Name(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
SMILESCCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H18N2O11S/c1-2-38-17-8-10-21-24(14-17)39-25-15-18(9-11-22(25)28(21)20-6-4-3-5-19(20)27(31)40-28)41-42(36,37)26-12-7-16(29(32)33)13-23(26)30(34)35/h3-15H,2H2,1H3
InChIKeyRCZYMNNJAPXRDS-UHFFFAOYSA-N
XLogP5.24
TPSA174.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57134475
3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10389845
[6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate
CID 10796219
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
N-[6'-[(4-acetyl-2-nitrophenyl)sulfonylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide
CID 102114339
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide
CID 54220539
3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175118744
triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
CID 22957898
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155

Frequently Asked Questions

What is the IUPAC name of (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate?
The IUPAC name of (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate (CID 132537982) is (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate?
The canonical SMILES for (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate is CCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate?
The InChIKey is RCZYMNNJAPXRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O11S/c1-2-38-17-8-10-21-24(14-17)39-25-15-18(9-11-22(25)28(21)20-6-4-3-5-19(20)27(31)40-28)41-42(36,37)26-12-7-16(29(32)33)13-23(26)30(34)35/h3-15H,2H2,1H3.
What are the key properties of (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate?
(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate has a molecular weight of 590.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 132537982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).