disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)

C30H15Cl2CrN4Na2O12S2 — CID 170840865

IUPACdisodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)
SMILESO=S(=O)([O-])c1cc(Cl)cc(/N=N/c2c3c(c4ccccc4c2[O-])OCS3(=O)=O)c1[O-].O=[N+]([O-])c1cc(Cl)c([O-])c(/N=C\c2ccccc2[O-])c1.[Cr+3].[Na+].[Na+]
InChIInChI=1S/C17H11ClN2O8S2.C13H9ClN2O4.Cr.2Na/c18-8-5-11(15(22)12(6-8)30(25,26)27)19-20-13-14(21)9-3-1-2-4-10(9)16-17(13)29(23,24)7-28-16;14-10-5-9(16(19)20)6-11(13(10)18)15-7-8-3-1-2-4-12(8)17;;;/h1-6,21-22H,7H2,(H,25,26,27);1-7,17-18H;;;/q;;+3;2*+1/p-5/b20-19+;15-7-;;;
InChIKeyHYYIVELILBTXRZ-YZWQECMJSA-I
MW856.48 g/mol
LogP-1.76
Rot. Bonds6

About disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)

disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+) (PubChem CID 170840865) has the molecular formula C30H15Cl2CrN4Na2O12S2 and a molecular weight of 856.48 g/mol. Its IUPAC name is disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+).

Molecular Properties

Compound Namedisodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)
PubChem CID170840865
Molecular FormulaC30H15Cl2CrN4Na2O12S2
Molecular Weight856.48 g/mol
Exact Mass854.87
IUPAC Namedisodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)
SMILESO=S(=O)([O-])c1cc(Cl)cc(/N=N/c2c3c(c4ccccc4c2[O-])OCS3(=O)=O)c1[O-].O=[N+]([O-])c1cc(Cl)c([O-])c(/N=C\c2ccccc2[O-])c1.[Cr+3].[Na+].[Na+]
InChIInChI=1S/C17H11ClN2O8S2.C13H9ClN2O4.Cr.2Na/c18-8-5-11(15(22)12(6-8)30(25,26)27)19-20-13-14(21)9-3-1-2-4-10(9)16-17(13)29(23,24)7-28-16;14-10-5-9(16(19)20)6-11(13(10)18)15-7-8-3-1-2-4-12(8)17;;;/h1-6,21-22H,7H2,(H,25,26,27);1-7,17-18H;;;/q;;+3;2*+1/p-5/b20-19+;15-7-;;;
InChIKeyHYYIVELILBTXRZ-YZWQECMJSA-I
XLogP-1.76
TPSA273.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.48
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)?
The IUPAC name of disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+) (CID 170840865) is disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+).
What is the SMILES notation for disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)?
The canonical SMILES for disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+) is O=S(=O)([O-])c1cc(Cl)cc(/N=N/c2c3c(c4ccccc4c2[O-])OCS3(=O)=O)c1[O-].O=[N+]([O-])c1cc(Cl)c([O-])c(/N=C\c2ccccc2[O-])c1.[Cr+3].[Na+].[Na+].
What is the InChIKey of disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)?
The InChIKey is HYYIVELILBTXRZ-YZWQECMJSA-I. The full InChI is InChI=1S/C17H11ClN2O8S2.C13H9ClN2O4.Cr.2Na/c18-8-5-11(15(22)12(6-8)30(25,26)27)19-20-13-14(21)9-3-1-2-4-10(9)16-17(13)29(23,24)7-28-16;14-10-5-9(16(19)20)6-11(13(10)18)15-7-8-3-1-2-4-12(8)17;;;/h1-6,21-22H,7H2,(H,25,26,27);1-7,17-18H;;;/q;;+3;2*+1/p-5/b20-19+;15-7-;;;.
What are the key properties of disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+)?
disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+) has a molecular weight of 856.48 g/mol, XLogP of -1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-chloro-4-nitro-6-[(2-oxidophenyl)methylideneamino]phenolate;5-chloro-2-oxido-3-[(5-oxido-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonate;chromium(3+) is sourced from PubChem (CID 170840865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).