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

C30H50N2O4S+2 — CID 67856181

IUPAC4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O4S.2C8H20N/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(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
InChIKeyBZTLEXFKWHFBAG-UHFFFAOYSA-N
MW534.81 g/mol
LogP7.00
Rot. Bonds12

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

4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium) (PubChem CID 67856181) has the molecular formula C30H50N2O4S+2 and a molecular weight of 534.81 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium).

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
PubChem CID67856181
Molecular FormulaC30H50N2O4S+2
Molecular Weight534.81 g/mol
Exact Mass534.35
IUPAC Name4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O4S.2C8H20N/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(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
InChIKeyBZTLEXFKWHFBAG-UHFFFAOYSA-N
XLogP7.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
4-(4-carboxyphenyl)sulfanylbenzoic acid;thiophene-2,5-dicarboxylic acid
CID 70563110
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
(4-carboxyphenyl)-triethylazanium
CID 71001795
propanoic acid;terephthalic acid
CID 158352815
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823
1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
CID 150765357
(4-carboxyphenyl)-ethyl-dimethylazanium
CID 22725926
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
terephthalic acid
CID 160582437
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)?
The IUPAC name of 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium) (CID 67856181) is 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium).
What is the SMILES notation for 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)?
The canonical SMILES for 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium) is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)?
The InChIKey is BZTLEXFKWHFBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S.2C8H20N/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(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)sulfanylbenzoic acid;bis(tetraethylazanium)?
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium) has a molecular weight of 534.81 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium) is sourced from PubChem (CID 67856181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).