5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium

C22H38O7PS+ — CID 87434086

IUPAC5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium
SMILESCCCC[P+](CC)(CCCC)CCCC.O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C14H32P.C8H6O7S/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h5-14H2,1-4H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q+1;
InChIKeyFJLXSXDWZGPAON-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.75
Rot. Bonds13

About 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium

5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium (PubChem CID 87434086) has the molecular formula C22H38O7PS+ and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium.

Molecular Properties

Compound Name5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium
PubChem CID87434086
Molecular FormulaC22H38O7PS+
Molecular Weight477.58 g/mol
Exact Mass477.21
IUPAC Name5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium
SMILESCCCC[P+](CC)(CCCC)CCCC.O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C14H32P.C8H6O7S/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h5-14H2,1-4H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q+1;
InChIKeyFJLXSXDWZGPAON-UHFFFAOYSA-N
XLogP5.75
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
CID 87592995
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173206489
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444
N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid
CID 175175785
3-butylsulfonylbenzoic acid
CID 43140519
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
3-hydroxy-5-sulfobenzoic acid;dihydrate
CID 133109316
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
2-aminoethanesulfonic acid;tributyl(ethyl)phosphanium
CID 174873795

Frequently Asked Questions

What is the IUPAC name of 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium?
The IUPAC name of 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium (CID 87434086) is 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium.
What is the SMILES notation for 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium?
The canonical SMILES for 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium is CCCC[P+](CC)(CCCC)CCCC.O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium?
The InChIKey is FJLXSXDWZGPAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32P.C8H6O7S/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h5-14H2,1-4H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q+1;.
What are the key properties of 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium?
5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium has a molecular weight of 477.58 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium is sourced from PubChem (CID 87434086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).