chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate

C20H17CrN2O8S — CID 170845785

IUPACchromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
SMILESO.O.O.O=S(=O)([O-])c1cc([O-])c(/N=N/c2c([O-])ccc3ccccc23)c2ccccc12.[Cr+3]
InChIInChI=1S/C20H14N2O5S.Cr.3H2O/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;;/h1-11,23-24H,(H,25,26,27);;3*1H2/q;+3;;;/p-3/b22-21+;;;;
InChIKeyGTDDRBLJAKSTLF-LUAAAXEOSA-K
MW497.43 g/mol
LogP0.98
Rot. Bonds3

About chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate

chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate (PubChem CID 170845785) has the molecular formula C20H17CrN2O8S and a molecular weight of 497.43 g/mol. Its IUPAC name is chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate.

Molecular Properties

Compound Namechromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
PubChem CID170845785
Molecular FormulaC20H17CrN2O8S
Molecular Weight497.43 g/mol
Exact Mass497.01
IUPAC Namechromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
SMILESO.O.O.O=S(=O)([O-])c1cc([O-])c(/N=N/c2c([O-])ccc3ccccc23)c2ccccc12.[Cr+3]
InChIInChI=1S/C20H14N2O5S.Cr.3H2O/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;;/h1-11,23-24H,(H,25,26,27);;3*1H2/q;+3;;;/p-3/b22-21+;;;;
InChIKeyGTDDRBLJAKSTLF-LUAAAXEOSA-K
XLogP0.98
TPSA222.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
CID 170853738
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170854303
chromium(3+);hydron;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydroxide
CID 165360776
disodium;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 170840002
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740
calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate
CID 165360778
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
cobalt(3+);hydron;bis(1-[(2-oxido-5-sulfamoylphenyl)diazenyl]naphthalen-2-olate)
CID 156595506
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057
barium(2+);5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid;2-methyl-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170841651

Frequently Asked Questions

What is the IUPAC name of chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?
The IUPAC name of chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate (CID 170845785) is chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate.
What is the SMILES notation for chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?
The canonical SMILES for chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate is O.O.O.O=S(=O)([O-])c1cc([O-])c(/N=N/c2c([O-])ccc3ccccc23)c2ccccc12.[Cr+3].
What is the InChIKey of chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?
The InChIKey is GTDDRBLJAKSTLF-LUAAAXEOSA-K. The full InChI is InChI=1S/C20H14N2O5S.Cr.3H2O/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;;/h1-11,23-24H,(H,25,26,27);;3*1H2/q;+3;;;/p-3/b22-21+;;;;.
What are the key properties of chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?
chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate has a molecular weight of 497.43 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate is sourced from PubChem (CID 170845785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).