4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)

C68H126O7P2S — CID 158662473

IUPAC4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc2c(S(=O)(=O)O)cc(C(=O)[O-])cc2c1
InChIInChI=1S/2C28H60P.C12H8O7S/c2*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/h2*5-28H2,1-4H3;1-5H,(H,13,14)(H,15,16)(H,17,18,19)/q2*+1;/p-2
InChIKeyICXSHAQINNTJNP-UHFFFAOYSA-L
MW1149.76 g/mol
LogP20.58
Rot. Bonds51

About 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)

4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium) (PubChem CID 158662473) has the molecular formula C68H126O7P2S and a molecular weight of 1149.76 g/mol. Its IUPAC name is 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium).

Molecular Properties

Compound Name4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
PubChem CID158662473
Molecular FormulaC68H126O7P2S
Molecular Weight1149.76 g/mol
Exact Mass1148.87
IUPAC Name4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc2c(S(=O)(=O)O)cc(C(=O)[O-])cc2c1
InChIInChI=1S/2C28H60P.C12H8O7S/c2*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/h2*5-28H2,1-4H3;1-5H,(H,13,14)(H,15,16)(H,17,18,19)/q2*+1;/p-2
InChIKeyICXSHAQINNTJNP-UHFFFAOYSA-L
XLogP20.58
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.76
LogP ≤ 520.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
CID 160589636
2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)
CID 162147888
phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
CID 159435342
3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid
CID 139705541
4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
CID 161094163
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429
2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
CID 18512645
3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate
CID 23355936
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195

Frequently Asked Questions

What is the IUPAC name of 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)?
The IUPAC name of 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium) (CID 158662473) is 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium).
What is the SMILES notation for 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)?
The canonical SMILES for 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium) is 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-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)?
The InChIKey is ICXSHAQINNTJNP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H60P.C12H8O7S/c2*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/h2*5-28H2,1-4H3;1-5H,(H,13,14)(H,15,16)(H,17,18,19)/q2*+1;/p-2.
What are the key properties of 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)?
4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium) has a molecular weight of 1149.76 g/mol, XLogP of 20.58, 51 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium) is sourced from PubChem (CID 158662473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).