2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium

C42H70O6PS+ — CID 67856242

IUPAC2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H60P.C14H10O6S/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;
InChIKeyCWNOEYSOSTXQLJ-UHFFFAOYSA-N
MW734.06 g/mol
LogP12.80
Rot. Bonds28

About 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium

2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium (PubChem CID 67856242) has the molecular formula C42H70O6PS+ and a molecular weight of 734.06 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium
PubChem CID67856242
Molecular FormulaC42H70O6PS+
Molecular Weight734.06 g/mol
Exact Mass733.46
IUPAC Name2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H60P.C14H10O6S/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;
InChIKeyCWNOEYSOSTXQLJ-UHFFFAOYSA-N
XLogP12.80
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158763790
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CID 18512645
phenol;trihexyl(tetradecyl)phosphanium
CID 139300494
docosane;2-hydroxybenzoic acid
CID 161423500
2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 60951844
2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium
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2-tetradecan-5-yloxybenzoic acid
CID 54162173
2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium
CID 158846736

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium?
The IUPAC name of 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium (CID 67856242) is 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium?
The canonical SMILES for 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium is CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium?
The InChIKey is CWNOEYSOSTXQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60P.C14H10O6S/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;.
What are the key properties of 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium?
2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium has a molecular weight of 734.06 g/mol, XLogP of 12.80, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium is sourced from PubChem (CID 67856242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).