4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium

C34H53NO6S — CID 139912052

IUPAC4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.O=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H44N.C14H10O6S/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyKKRBXABKOQMIEW-UHFFFAOYSA-M
MW603.87 g/mol
LogP7.15
Rot. Bonds20

About 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium

4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium (PubChem CID 139912052) has the molecular formula C34H53NO6S and a molecular weight of 603.87 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
PubChem CID139912052
Molecular FormulaC34H53NO6S
Molecular Weight603.87 g/mol
Exact Mass603.36
IUPAC Name4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.O=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H44N.C14H10O6S/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyKKRBXABKOQMIEW-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'}

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Related Compounds

4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
4-methylbenzoate;tetrabutylazanium
CID 66598661
azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
CID 174634145
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
CID 90892831

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium?
The IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium (CID 139912052) is 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium?
The canonical SMILES for 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium is CCCCC[N+](CCCCC)(CCCCC)CCCCC.O=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium?
The InChIKey is KKRBXABKOQMIEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.C14H10O6S/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)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 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium?
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium 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 4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium is sourced from PubChem (CID 139912052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).