benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate

C24H25NO6S — CID 18948068

IUPACbenzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H10O6S.C10H16N/c15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18;1-11(2,3)9-10-7-5-4-6-8-10/h1-8H,(H,15,16)(H,17,18);4-8H,9H2,1-3H3/q;+1/p-1
InChIKeyIGZNHXGQHMLPIB-UHFFFAOYSA-M
MW455.53 g/mol
LogP2.47
Rot. Bonds6

About benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate

benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate (PubChem CID 18948068) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate
PubChem CID18948068
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Namebenzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H10O6S.C10H16N/c15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18;1-11(2,3)9-10-7-5-4-6-8-10/h1-8H,(H,15,16)(H,17,18);4-8H,9H2,1-3H3/q;+1/p-1
InChIKeyIGZNHXGQHMLPIB-UHFFFAOYSA-M
XLogP2.47
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl(trimethyl)azanium;2-carboxybenzoate
CID 160859631
bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid
CID 173340923
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
benzyl(trimethyl)azanium;propanoate
CID 87903949
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
2-benzylsulfonylbenzoic acid
CID 561426
lithium 2-carboxybenzoate
CID 67386197
benzyl(trimethyl)azanium;but-2-enoate
CID 172775638

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate?
The IUPAC name of benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate (CID 18948068) is benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate.
What is the SMILES notation for benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate?
The canonical SMILES for benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate is C[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate?
The InChIKey is IGZNHXGQHMLPIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O6S.C10H16N/c15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18;1-11(2,3)9-10-7-5-4-6-8-10/h1-8H,(H,15,16)(H,17,18);4-8H,9H2,1-3H3/q;+1/p-1.
What are the key properties of benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate?
benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate has a molecular weight of 455.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate is sourced from PubChem (CID 18948068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).