benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate

C116H96O11P4S — CID 173293834

IUPACbenzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1.O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C25H22P.C8H6O7S.C8H6O4/c4*1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12/h4*1-20H,21H2;1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H,(H,9,10)(H,11,12)/q4*+1;;/p-4
InChIKeyHEASHKNDNHUOOD-UHFFFAOYSA-J
MW1822.00 g/mol
LogP16.80
Rot. Bonds25

About benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate

benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate (PubChem CID 173293834) has the molecular formula C116H96O11P4S and a molecular weight of 1822.00 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
PubChem CID173293834
Molecular FormulaC116H96O11P4S
Molecular Weight1822.00 g/mol
Exact Mass1820.56
IUPAC Namebenzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1.O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C25H22P.C8H6O7S.C8H6O4/c4*1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12/h4*1-20H,21H2;1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H,(H,9,10)(H,11,12)/q4*+1;;/p-4
InChIKeyHEASHKNDNHUOOD-UHFFFAOYSA-J
XLogP16.80
TPSA214.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001822.00
LogP ≤ 516.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999
bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
CID 18948081
benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
CID 157102760
benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
CID 18948060
benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
CID 87600795
benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
CID 20544407
magnesium bis(2-sulfobenzoate)
CID 141193251
triazanium;3-sulfonatophthalate
CID 172692318
lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
4-sulfobenzene-1,3-dicarboxylate
CID 22460158

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate?
The IUPAC name of benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate (CID 173293834) is benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate.
What is the SMILES notation for benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate?
The canonical SMILES for benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate is O=C([O-])c1cccc(C(=O)[O-])c1.O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate?
The InChIKey is HEASHKNDNHUOOD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C25H22P.C8H6O7S.C8H6O4/c4*1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12/h4*1-20H,21H2;1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H,(H,9,10)(H,11,12)/q4*+1;;/p-4.
What are the key properties of benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate?
benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate has a molecular weight of 1822.00 g/mol, XLogP of 16.80, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate is sourced from PubChem (CID 173293834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).