3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium

C34H61O7PS — CID 160710633

IUPAC3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C24H52P.C10H10O7S/c1-5-9-13-14-15-16-17-18-19-20-24-25(21-10-6-2,22-11-7-3)23-12-8-4;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h5-24H2,1-4H3;3-5H,1-2H3,(H,13,14,15)/q+1;/p-1
InChIKeyRRUQUXGUFMZNST-UHFFFAOYSA-M
MW644.90 g/mol
LogP9.49
Rot. Bonds23

About 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium

3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium (PubChem CID 160710633) has the molecular formula C34H61O7PS and a molecular weight of 644.90 g/mol. Its IUPAC name is 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium.

Molecular Properties

Compound Name3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
PubChem CID160710633
Molecular FormulaC34H61O7PS
Molecular Weight644.90 g/mol
Exact Mass644.39
IUPAC Name3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C24H52P.C10H10O7S/c1-5-9-13-14-15-16-17-18-19-20-24-25(21-10-6-2,22-11-7-3)23-12-8-4;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h5-24H2,1-4H3;3-5H,1-2H3,(H,13,14,15)/q+1;/p-1
InChIKeyRRUQUXGUFMZNST-UHFFFAOYSA-M
XLogP9.49
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 59.49
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

3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
CID 87720493
calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
CID 22263401
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
CID 87592995
dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
CID 152605535
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)
CID 162147888
3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
CID 59655655
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium?
The IUPAC name of 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium (CID 160710633) is 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium.
What is the SMILES notation for 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium?
The canonical SMILES for 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium is CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium?
The InChIKey is RRUQUXGUFMZNST-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52P.C10H10O7S/c1-5-9-13-14-15-16-17-18-19-20-24-25(21-10-6-2,22-11-7-3)23-12-8-4;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h5-24H2,1-4H3;3-5H,1-2H3,(H,13,14,15)/q+1;/p-1.
What are the key properties of 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium?
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium has a molecular weight of 644.90 g/mol, XLogP of 9.49, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium is sourced from PubChem (CID 160710633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).