nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)

C34H22NiO8S2 — CID 177455853

IUPACnickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)
SMILESO=C(Oc1ccc2ccc([S-](=O)=O)cc2c1)c1ccccc1.O=C(Oc1ccc2ccc([S-](=O)=O)cc2c1)c1ccccc1.[Ni+2]
InChIInChI=1S/2C17H11O4S.Ni/c2*18-17(13-4-2-1-3-5-13)21-15-8-6-12-7-9-16(22(19)20)11-14(12)10-15;/h2*1-11H;/q2*-1;+2
InChIKeyPVOJHWDXYNXNTG-UHFFFAOYSA-N
MW681.37 g/mol
LogP7.45
Rot. Bonds6

About nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)

nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate) (PubChem CID 177455853) has the molecular formula C34H22NiO8S2 and a molecular weight of 681.37 g/mol. Its IUPAC name is nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate).

Molecular Properties

Compound Namenickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)
PubChem CID177455853
Molecular FormulaC34H22NiO8S2
Molecular Weight681.37 g/mol
Exact Mass680.01
IUPAC Namenickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)
SMILESO=C(Oc1ccc2ccc([S-](=O)=O)cc2c1)c1ccccc1.O=C(Oc1ccc2ccc([S-](=O)=O)cc2c1)c1ccccc1.[Ni+2]
InChIInChI=1S/2C17H11O4S.Ni/c2*18-17(13-4-2-1-3-5-13)21-15-8-6-12-7-9-16(22(19)20)11-14(12)10-15;/h2*1-11H;/q2*-1;+2
InChIKeyPVOJHWDXYNXNTG-UHFFFAOYSA-N
XLogP7.45
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.37
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 70139665
CID 70139665
naphthalen-2-yl 4-methoxybenzoate
CID 532400
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
benzoyl 4-benzoyloxy-2-hydroxybenzoate
CID 150466939
[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate
CID 22361450
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate
CID 176610546

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)?
The IUPAC name of nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate) (CID 177455853) is nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate).
What is the SMILES notation for nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)?
The canonical SMILES for nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate) is O=C(Oc1ccc2ccc([S-](=O)=O)cc2c1)c1ccccc1.O=C(Oc1ccc2ccc([S-](=O)=O)cc2c1)c1ccccc1.[Ni+2].
What is the InChIKey of nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)?
The InChIKey is PVOJHWDXYNXNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11O4S.Ni/c2*18-17(13-4-2-1-3-5-13)21-15-8-6-12-7-9-16(22(19)20)11-14(12)10-15;/h2*1-11H;/q2*-1;+2.
What are the key properties of nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)?
nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate) has a molecular weight of 681.37 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate) is sourced from PubChem (CID 177455853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).