4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium

C26H38NO5S+ — CID 67781866

IUPAC4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C(O)c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5S.C12H28N/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18;1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);5-12H2,1-4H3/q;+1
InChIKeyZHBJPHJORNJRAT-UHFFFAOYSA-N
MW476.66 g/mol
LogP5.69
Rot. Bonds12

About 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium

4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium (PubChem CID 67781866) has the molecular formula C26H38NO5S+ and a molecular weight of 476.66 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium
PubChem CID67781866
Molecular FormulaC26H38NO5S+
Molecular Weight476.66 g/mol
Exact Mass476.25
IUPAC Name4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C(O)c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5S.C12H28N/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18;1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);5-12H2,1-4H3/q;+1
InChIKeyZHBJPHJORNJRAT-UHFFFAOYSA-N
XLogP5.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.69
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)sulfinylbenzoic acid;bis(tetrapropylazanium)
CID 67781757
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
(4-carboxyphenyl)-triethylazanium
CID 71001795
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
propanoic acid;terephthalic acid
CID 158352815
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613
hexadecane;4-hydroxybenzoic acid
CID 66671223
terephthalic acid
CID 160582437
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
benzoic acid;hexan-1-ol
CID 163447913

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium?
The IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium (CID 67781866) is 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium?
The canonical SMILES for 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=C(O)c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium?
The InChIKey is ZHBJPHJORNJRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5S.C12H28N/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18;1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);5-12H2,1-4H3/q;+1.
What are the key properties of 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium?
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium has a molecular weight of 476.66 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium is sourced from PubChem (CID 67781866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).