tetrakis(3-sulfophthalate);bis(titanium(4+))

C32H16O28S4Ti2 — CID 162095453

IUPACtetrakis(3-sulfophthalate);bis(titanium(4+))
SMILESO=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].[Ti+4].[Ti+4]
InChIInChI=1S/4C8H6O7S.2Ti/c4*9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;;/h4*1-3H,(H,9,10)(H,11,12)(H,13,14,15);;/q;;;;2*+4/p-8
InChIKeyZEENOLZOKVCVIM-UHFFFAOYSA-F
MW1072.45 g/mol
LogP-9.36
Rot. Bonds12

About tetrakis(3-sulfophthalate);bis(titanium(4+))

tetrakis(3-sulfophthalate);bis(titanium(4+)) (PubChem CID 162095453) has the molecular formula C32H16O28S4Ti2 and a molecular weight of 1072.45 g/mol. Its IUPAC name is tetrakis(3-sulfophthalate);bis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(3-sulfophthalate);bis(titanium(4+))
PubChem CID162095453
Molecular FormulaC32H16O28S4Ti2
Molecular Weight1072.45 g/mol
Exact Mass1071.77
IUPAC Nametetrakis(3-sulfophthalate);bis(titanium(4+))
SMILESO=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].[Ti+4].[Ti+4]
InChIInChI=1S/4C8H6O7S.2Ti/c4*9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;;/h4*1-3H,(H,9,10)(H,11,12)(H,13,14,15);;/q;;;;2*+4/p-8
InChIKeyZEENOLZOKVCVIM-UHFFFAOYSA-F
XLogP-9.36
TPSA538.52 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.45
LogP ≤ 5-9.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 172692318
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trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
CID 173293834
disilver;phthalate
CID 21449237
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237
disodium bis(2-sulfonaphthalene-1-carboxylate)
CID 162184312
sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
CID 18349951
dilithium;3-phenylphthalate
CID 130387255
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 140519484

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-sulfophthalate);bis(titanium(4+))?
The IUPAC name of tetrakis(3-sulfophthalate);bis(titanium(4+)) (CID 162095453) is tetrakis(3-sulfophthalate);bis(titanium(4+)).
What is the SMILES notation for tetrakis(3-sulfophthalate);bis(titanium(4+))?
The canonical SMILES for tetrakis(3-sulfophthalate);bis(titanium(4+)) is O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(3-sulfophthalate);bis(titanium(4+))?
The InChIKey is ZEENOLZOKVCVIM-UHFFFAOYSA-F. The full InChI is InChI=1S/4C8H6O7S.2Ti/c4*9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;;/h4*1-3H,(H,9,10)(H,11,12)(H,13,14,15);;/q;;;;2*+4/p-8.
What are the key properties of tetrakis(3-sulfophthalate);bis(titanium(4+))?
tetrakis(3-sulfophthalate);bis(titanium(4+)) has a molecular weight of 1072.45 g/mol, XLogP of -9.36, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-sulfophthalate);bis(titanium(4+)) is sourced from PubChem (CID 162095453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).