3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C26H10F4N2O11S — CID 58640918

IUPAC3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(OSOOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1F
InChIInChI=1S/C26H10F4N2O11S/c27-15-8-13-22(19(29)21(15)33)39-23-14(26(13)12-4-2-1-3-11(12)25(34)40-26)9-16(28)24(20(23)30)42-44-43-41-18-6-5-10(31(35)36)7-17(18)32(37)38/h1-9,33H
InChIKeyUYXKCOPPCYKXJE-UHFFFAOYSA-N
MW634.43 g/mol
LogP6.29
Rot. Bonds7

About 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58640918) has the molecular formula C26H10F4N2O11S and a molecular weight of 634.43 g/mol. Its IUPAC name is 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58640918
Molecular FormulaC26H10F4N2O11S
Molecular Weight634.43 g/mol
Exact Mass633.99
IUPAC Name3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(OSOOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1F
InChIInChI=1S/C26H10F4N2O11S/c27-15-8-13-22(19(29)21(15)33)39-23-14(26(13)12-4-2-1-3-11(12)25(34)40-26)9-16(28)24(20(23)30)42-44-43-41-18-6-5-10(31(35)36)7-17(18)32(37)38/h1-9,33H
InChIKeyUYXKCOPPCYKXJE-UHFFFAOYSA-N
XLogP6.29
TPSA169.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.43
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 118284491
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
CID 132537982
3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 10721007
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
CID 174889840
sodium;hydride;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154825144
(2',7'-dibromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury;hydrate
CID 4564401
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344

Frequently Asked Questions

What is the IUPAC name of 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58640918) is 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(OSOOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1F.
What is the InChIKey of 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is UYXKCOPPCYKXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F4N2O11S/c27-15-8-13-22(19(29)21(15)33)39-23-14(26(13)12-4-2-1-3-11(12)25(34)40-26)9-16(28)24(20(23)30)42-44-43-41-18-6-5-10(31(35)36)7-17(18)32(37)38/h1-9,33H.
What are the key properties of 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 634.43 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58640918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).