4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium

C35H47NO5S — CID 18948076

IUPAC4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H38N.C14H10O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h15,17-18,20-21H,2-14,16,19H2,1H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyUWWNNLXPQKFNOD-UHFFFAOYSA-M
MW593.83 g/mol
LogP7.37
Rot. Bonds19

About 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium

4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium (PubChem CID 18948076) has the molecular formula C35H47NO5S and a molecular weight of 593.83 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium
PubChem CID18948076
Molecular FormulaC35H47NO5S
Molecular Weight593.83 g/mol
Exact Mass593.32
IUPAC Name4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H38N.C14H10O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h15,17-18,20-21H,2-14,16,19H2,1H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyUWWNNLXPQKFNOD-UHFFFAOYSA-M
XLogP7.37
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Pyridin-3-ylmethyl)-sulfamoyl]-benzoic acid
CID 764036
4-(4-Methanesulfonyl-phenyl)-6-phenyl-3-pyridin-3-yl-pyran-2-one
CID 11235066
4-[(Pyridin-2-ylthio)methyl]benzoic acid
CID 685236
4-(2-Pyridinylthio)benzoic acid
CID 4252880
2-(Pyridin-2-ylsulfanylmethyl)benzoic acid
CID 1505919
3-(4-Methanesulfonyl-phenyl)-6-phenyl-4-pyridin-3-yl-pyran-2-one
CID 11475166
(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid
CID 11590972
US10266493, Example 2VV
CID 54765492
US10266493, Example 2HHH
CID 54765831
benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 137374707
4-[(7-Carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride
CID 45262200
1-Hexadecylpyridin-1-ium benzoate
CID 67121024

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium?
The IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium (CID 18948076) is 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium?
The canonical SMILES for 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium?
The InChIKey is UWWNNLXPQKFNOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C14H10O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h15,17-18,20-21H,2-14,16,19H2,1H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium?
4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium has a molecular weight of 593.83 g/mol, XLogP of 7.37, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfinylbenzoate;1-hexadecylpyridin-1-ium is sourced from PubChem (CID 18948076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).