4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)

C96H185O7P3S — CID 160589636

IUPAC4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc2c(S(=O)(=O)[O-])cc(C(=O)[O-])cc2c1
InChIInChI=1S/3C28H60P.C12H8O7S/c3*1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;13-11(14)6-1-2-9-7(3-6)4-8(12(15)16)5-10(9)20(17,18)19/h3*5-28H2,1-4H3;1-5H,(H,13,14)(H,15,16)(H,17,18,19)/q3*+1;/p-3
InChIKeyRCVLABPHGVZETD-UHFFFAOYSA-K
MW1576.52 g/mol
LogP31.13
Rot. Bonds75

About 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)

4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium) (PubChem CID 160589636) has the molecular formula C96H185O7P3S and a molecular weight of 1576.52 g/mol. Its IUPAC name is 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium).

Molecular Properties

Compound Name4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
PubChem CID160589636
Molecular FormulaC96H185O7P3S
Molecular Weight1576.52 g/mol
Exact Mass1575.31
IUPAC Name4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc2c(S(=O)(=O)[O-])cc(C(=O)[O-])cc2c1
InChIInChI=1S/3C28H60P.C12H8O7S/c3*1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;13-11(14)6-1-2-9-7(3-6)4-8(12(15)16)5-10(9)20(17,18)19/h3*5-28H2,1-4H3;1-5H,(H,13,14)(H,15,16)(H,17,18,19)/q3*+1;/p-3
InChIKeyRCVLABPHGVZETD-UHFFFAOYSA-K
XLogP31.13
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds75
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001576.52
LogP ≤ 531.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
CID 158662473
2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)
CID 162147888
trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate
CID 23355936
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
CID 161094163
phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
CID 159435342
sodium 3,6-dibutylnaphthalene-1-sulfonate
CID 23662405
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493

Frequently Asked Questions

What is the IUPAC name of 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)?
The IUPAC name of 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium) (CID 160589636) is 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium).
What is the SMILES notation for 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)?
The canonical SMILES for 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium) is CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc2c(S(=O)(=O)[O-])cc(C(=O)[O-])cc2c1.
What is the InChIKey of 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)?
The InChIKey is RCVLABPHGVZETD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C28H60P.C12H8O7S/c3*1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;13-11(14)6-1-2-9-7(3-6)4-8(12(15)16)5-10(9)20(17,18)19/h3*5-28H2,1-4H3;1-5H,(H,13,14)(H,15,16)(H,17,18,19)/q3*+1;/p-3.
What are the key properties of 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)?
4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium) has a molecular weight of 1576.52 g/mol, XLogP of 31.13, 75 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium) is sourced from PubChem (CID 160589636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).