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

C20H39O7P3S — CID 18764713

IUPAC5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
SMILESC[P+](C)(C)C.C[P+](C)(C)C.C[P+](C)(C)C.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C8H6O7S.3C4H12P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;3*1-5(2,3)4/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*1-4H3/q;3*+1/p-3
InChIKeyCOLSQSSXCTYBSQ-UHFFFAOYSA-K
MW516.51 g/mol
LogP1.89
Rot. Bonds3

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

5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium) (PubChem CID 18764713) has the molecular formula C20H39O7P3S and a molecular weight of 516.51 g/mol. Its IUPAC name is 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium).

Molecular Properties

Compound Name5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
PubChem CID18764713
Molecular FormulaC20H39O7P3S
Molecular Weight516.51 g/mol
Exact Mass516.16
IUPAC Name5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
SMILESC[P+](C)(C)C.C[P+](C)(C)C.C[P+](C)(C)C.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C8H6O7S.3C4H12P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;3*1-5(2,3)4/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*1-4H3/q;3*+1/p-3
InChIKeyCOLSQSSXCTYBSQ-UHFFFAOYSA-K
XLogP1.89
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 51.89
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

tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
CID 161109124
dipotassium;4-sulfonatobenzoate
CID 112758441
magnesium 4-sulfonatobenzoate
CID 162314428
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
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
calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
CID 22263401
lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
CID 174447252
disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate
CID 87724499
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
CID 173054160
3,5-dicarboxybenzoate
CID 5460728

Frequently Asked Questions

What is the IUPAC name of 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)?
The IUPAC name of 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium) (CID 18764713) is 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium).
What is the SMILES notation for 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)?
The canonical SMILES for 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium) is C[P+](C)(C)C.C[P+](C)(C)C.C[P+](C)(C)C.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)?
The InChIKey is COLSQSSXCTYBSQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H6O7S.3C4H12P/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;3*1-5(2,3)4/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*1-4H3/q;3*+1/p-3.
What are the key properties of 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)?
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium) has a molecular weight of 516.51 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium) is sourced from PubChem (CID 18764713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).