4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)

C30H50N2O6S+2 — CID 67781976

IUPAC4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O6S.2C8H20N/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18;2*1-5-9(6-2,7-3)8-4/h1-8H,(H,15,16)(H,17,18);2*5-8H2,1-4H3/q;2*+1
InChIKeyZRHJKJRPWSGAEI-UHFFFAOYSA-N
MW566.81 g/mol
LogP5.68
Rot. Bonds12

About 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)

4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium) (PubChem CID 67781976) has the molecular formula C30H50N2O6S+2 and a molecular weight of 566.81 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium).

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
PubChem CID67781976
Molecular FormulaC30H50N2O6S+2
Molecular Weight566.81 g/mol
Exact Mass566.34
IUPAC Name4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O6S.2C8H20N/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18;2*1-5-9(6-2,7-3)8-4/h1-8H,(H,15,16)(H,17,18);2*5-8H2,1-4H3/q;2*+1
InChIKeyZRHJKJRPWSGAEI-UHFFFAOYSA-N
XLogP5.68
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid
CID 87175689
4-(4-aminophenyl)sulfonylaniline;4-hydroxybenzoic acid
CID 175386135
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
lithium 4-carboxybenzenesulfonate
CID 175581947
(4-carboxyphenyl)-triethylazanium
CID 71001795

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)?
The IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium) (CID 67781976) is 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium).
What is the SMILES notation for 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)?
The canonical SMILES for 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium) is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)?
The InChIKey is ZRHJKJRPWSGAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S.2C8H20N/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18;2*1-5-9(6-2,7-3)8-4/h1-8H,(H,15,16)(H,17,18);2*5-8H2,1-4H3/q;2*+1.
What are the key properties of 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)?
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium) has a molecular weight of 566.81 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium) is sourced from PubChem (CID 67781976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).