4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium

C42H70NO6S+ — CID 67856178

IUPAC4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H60N.C14H10O6S/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;
InChIKeyZRHFPLWSBLGVNN-UHFFFAOYSA-N
MW717.09 g/mol
LogP11.60
Rot. Bonds28

About 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium

4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium (PubChem CID 67856178) has the molecular formula C42H70NO6S+ and a molecular weight of 717.09 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
PubChem CID67856178
Molecular FormulaC42H70NO6S+
Molecular Weight717.09 g/mol
Exact Mass716.49
IUPAC Name4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H60N.C14H10O6S/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;
InChIKeyZRHFPLWSBLGVNN-UHFFFAOYSA-N
XLogP11.60
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.09
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)sulfonylbenzoate;tetrapentylazanium
CID 139912052
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium
CID 70450565
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium?
The IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium (CID 67856178) is 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium?
The canonical SMILES for 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium is CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium?
The InChIKey is ZRHFPLWSBLGVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N.C14H10O6S/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;.
What are the key properties of 4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium?
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium has a molecular weight of 717.09 g/mol, XLogP of 11.60, 28 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;tetraheptylazanium is sourced from PubChem (CID 67856178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).