cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate

C15H21CoN4O7S-5 — CID 50910817

IUPACcobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate
SMILESCC(=N[O-])C(C)=N[O-].CC(=N[O-])C(C)=N[O-].Cc1ccc(S(=O)[O-])cc1.O.[Co]
InChIInChI=1S/C7H8O2S.2C4H8N2O2.Co.H2O/c1-6-2-4-7(5-3-6)10(8)9;2*1-3(5-7)4(2)6-8;;/h2-5H,1H3,(H,8,9);2*7-8H,1-2H3;;1H2/p-5
InChIKeyYFCBLFIOYVQTRJ-UHFFFAOYSA-I
MW460.35 g/mol
LogP2.21
Rot. Bonds3

About cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate

cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate (PubChem CID 50910817) has the molecular formula C15H21CoN4O7S-5 and a molecular weight of 460.35 g/mol. Its IUPAC name is cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate.

Molecular Properties

Compound Namecobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate
PubChem CID50910817
Molecular FormulaC15H21CoN4O7S-5
Molecular Weight460.35 g/mol
Exact Mass460.05
IUPAC Namecobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate
SMILESCC(=N[O-])C(C)=N[O-].CC(=N[O-])C(C)=N[O-].Cc1ccc(S(=O)[O-])cc1.O.[Co]
InChIInChI=1S/C7H8O2S.2C4H8N2O2.Co.H2O/c1-6-2-4-7(5-3-6)10(8)9;2*1-3(5-7)4(2)6-8;;/h2-5H,1H3,(H,8,9);2*7-8H,1-2H3;;1H2/p-5
InChIKeyYFCBLFIOYVQTRJ-UHFFFAOYSA-I
XLogP2.21
TPSA213.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
chloromercury(1+);4-methylbenzenesulfinate
CID 134889927
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
hydrogen sulfite;toluene;hydrate
CID 69184571
(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide
CID 135085740
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
CID 89243325
CID 89243325
4-(4-chlorophenyl)benzenesulfinate
CID 67601139
4-(dihydroxyamino)benzenesulfinate
CID 89191510
benzene-1,3,5-trisulfinate
CID 22598892

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate?
The IUPAC name of cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate (CID 50910817) is cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate.
What is the SMILES notation for cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate?
The canonical SMILES for cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate is CC(=N[O-])C(C)=N[O-].CC(=N[O-])C(C)=N[O-].Cc1ccc(S(=O)[O-])cc1.O.[Co].
What is the InChIKey of cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate?
The InChIKey is YFCBLFIOYVQTRJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C7H8O2S.2C4H8N2O2.Co.H2O/c1-6-2-4-7(5-3-6)10(8)9;2*1-3(5-7)4(2)6-8;;/h2-5H,1H3,(H,8,9);2*7-8H,1-2H3;;1H2/p-5.
What are the key properties of cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate?
cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate has a molecular weight of 460.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate is sourced from PubChem (CID 50910817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).