4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium

C62H109NO6S — CID 139912071

IUPAC4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.O=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C48H100N.C14H10O6S/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-48H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyVSVODHADRISCEB-UHFFFAOYSA-M
MW996.62 g/mol
LogP18.07
Rot. Bonds48

About 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium

4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium (PubChem CID 139912071) has the molecular formula C62H109NO6S and a molecular weight of 996.62 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
PubChem CID139912071
Molecular FormulaC62H109NO6S
Molecular Weight996.62 g/mol
Exact Mass995.80
IUPAC Name4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.O=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C48H100N.C14H10O6S/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-48H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyVSVODHADRISCEB-UHFFFAOYSA-M
XLogP18.07
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.62
LogP ≤ 518.07
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;tetrapentylazanium
CID 139912052
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-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium?
The IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium (CID 139912071) is 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium?
The canonical SMILES for 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium is CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.O=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium?
The InChIKey is VSVODHADRISCEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H100N.C14H10O6S/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h5-48H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium?
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium has a molecular weight of 996.62 g/mol, XLogP of 18.07, 48 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium is sourced from PubChem (CID 139912071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).