tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)

C72H56O44S4 — CID 173348493

IUPACtetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)
SMILESO=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/4C10H8O4.4C8H6O7S/c4*11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;4*9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h4*1-4H,5-6H2;4*1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyQUIPXPUSFXMMFD-UHFFFAOYSA-N
MW1753.46 g/mol
LogP5.37
Rot. Bonds12

About tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)

tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid) (PubChem CID 173348493) has the molecular formula C72H56O44S4 and a molecular weight of 1753.46 g/mol. Its IUPAC name is tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid).

Molecular Properties

Compound Nametetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)
PubChem CID173348493
Molecular FormulaC72H56O44S4
Molecular Weight1753.46 g/mol
Exact Mass1752.10
IUPAC Nametetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)
SMILESO=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/4C10H8O4.4C8H6O7S/c4*11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;4*9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h4*1-4H,5-6H2;4*1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyQUIPXPUSFXMMFD-UHFFFAOYSA-N
XLogP5.37
TPSA726.28 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.46
LogP ≤ 55.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)?
The IUPAC name of tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid) (CID 173348493) is tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid).
What is the SMILES notation for tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)?
The canonical SMILES for tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid) is O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2.O=C1OCCOC(=O)c2ccc1cc2.
What is the InChIKey of tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)?
The InChIKey is QUIPXPUSFXMMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H8O4.4C8H6O7S/c4*11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;4*9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h4*1-4H,5-6H2;4*1-3H,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)?
tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid) has a molecular weight of 1753.46 g/mol, XLogP of 5.37, 12 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid) is sourced from PubChem (CID 173348493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).