2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium

C34H53NO6S — CID 18948199

IUPAC2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H44N.C14H10O6S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyOKNFXMRXNZYFDY-UHFFFAOYSA-M
MW603.87 g/mol
LogP7.15
Rot. Bonds20

About 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium

2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium (PubChem CID 18948199) has the molecular formula C34H53NO6S and a molecular weight of 603.87 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium
PubChem CID18948199
Molecular FormulaC34H53NO6S
Molecular Weight603.87 g/mol
Exact Mass603.36
IUPAC Name2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H44N.C14H10O6S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyOKNFXMRXNZYFDY-UHFFFAOYSA-M
XLogP7.15
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.87
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium?
The IUPAC name of 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium (CID 18948199) is 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium?
The canonical SMILES for 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CC.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium?
The InChIKey is OKNFXMRXNZYFDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.C14H10O6S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium?
2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium has a molecular weight of 603.87 g/mol, XLogP of 7.15, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfonylbenzoate;ethyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 18948199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).