4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)

C56H84N2O5S — CID 18948064

IUPAC4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/2C21H38N.C14H10O5S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h2*15,17-18,20-21H,2-14,16,19H2,1H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2
InChIKeyXYPBRTRIJDLJDD-UHFFFAOYSA-L
MW897.36 g/mol
LogP12.49
Rot. Bonds34

About 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)

4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium) (PubChem CID 18948064) has the molecular formula C56H84N2O5S and a molecular weight of 897.36 g/mol. Its IUPAC name is 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium).

Molecular Properties

Compound Name4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)
PubChem CID18948064
Molecular FormulaC56H84N2O5S
Molecular Weight897.36 g/mol
Exact Mass896.61
IUPAC Name4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/2C21H38N.C14H10O5S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h2*15,17-18,20-21H,2-14,16,19H2,1H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2
InChIKeyXYPBRTRIJDLJDD-UHFFFAOYSA-L
XLogP12.49
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.36
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)?
The IUPAC name of 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium) (CID 18948064) is 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium).
What is the SMILES notation for 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)?
The canonical SMILES for 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium) is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)?
The InChIKey is XYPBRTRIJDLJDD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H38N.C14H10O5S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h2*15,17-18,20-21H,2-14,16,19H2,1H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2.
What are the key properties of 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium)?
4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium) has a molecular weight of 897.36 g/mol, XLogP of 12.49, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxylatophenyl)sulfinylbenzoate;bis(1-hexadecylpyridin-1-ium) is sourced from PubChem (CID 18948064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).