tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate

C14H27O7P3S — CID 161109124

IUPACtris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
SMILESC[PH2+]C.C[PH2+]C.C[PH2+]C.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C8H6O7S.3C2H7P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;3*1-3-2/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*3H,1-2H3
InChIKeyUJLQJIJDHDTLSX-UHFFFAOYSA-N
MW432.35 g/mol
LogP-0.71
Rot. Bonds3

About tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate

tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate (PubChem CID 161109124) has the molecular formula C14H27O7P3S and a molecular weight of 432.35 g/mol. Its IUPAC name is tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Nametris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
PubChem CID161109124
Molecular FormulaC14H27O7P3S
Molecular Weight432.35 g/mol
Exact Mass432.07
IUPAC Nametris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
SMILESC[PH2+]C.C[PH2+]C.C[PH2+]C.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C8H6O7S.3C2H7P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;3*1-3-2/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*3H,1-2H3
InChIKeyUJLQJIJDHDTLSX-UHFFFAOYSA-N
XLogP-0.71
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
dipotassium;4-sulfonatobenzoate
CID 112758441
magnesium 4-sulfonatobenzoate
CID 162314428
potassium 3,5-disulfobenzoate
CID 163417377
dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate
CID 139077032
disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate
CID 87724499
lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
CID 174447252
5-(propylsulfonylamino)benzene-1,3-dicarboxylate
CID 140695291
trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
CID 173054160
3,5-dicarboxybenzoate
CID 5460728
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
3,5-ditert-butylbenzoate
CID 6951692

Frequently Asked Questions

What is the IUPAC name of tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate?
The IUPAC name of tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate (CID 161109124) is tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate.
What is the SMILES notation for tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate?
The canonical SMILES for tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate is C[PH2+]C.C[PH2+]C.C[PH2+]C.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1.
What is the InChIKey of tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate?
The InChIKey is UJLQJIJDHDTLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.3C2H7P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;3*1-3-2/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*3H,1-2H3.
What are the key properties of tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate?
tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate has a molecular weight of 432.35 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate is sourced from PubChem (CID 161109124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).