2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)

C56H86N2O5S+2 — CID 67781958

IUPAC2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C(O)c1ccccc1S(=O)c1ccccc1C(=O)O
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)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(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;
InChIKeyACNJAXOUTOGGMA-UHFFFAOYSA-N
MW899.38 g/mol
LogP15.16
Rot. Bonds34

About 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)

2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium) (PubChem CID 67781958) has the molecular formula C56H86N2O5S+2 and a molecular weight of 899.38 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium).

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
PubChem CID67781958
Molecular FormulaC56H86N2O5S+2
Molecular Weight899.38 g/mol
Exact Mass898.62
IUPAC Name2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C(O)c1ccccc1S(=O)c1ccccc1C(=O)O
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)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(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;
InChIKeyACNJAXOUTOGGMA-UHFFFAOYSA-N
XLogP15.16
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.38
LogP ≤ 515.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
decane;phthalic acid
CID 158763790
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one
CID 158361690
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)?
The IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium) (CID 67781958) is 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium).
What is the SMILES notation for 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)?
The canonical SMILES for 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium) is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C(O)c1ccccc1S(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)?
The InChIKey is ACNJAXOUTOGGMA-UHFFFAOYSA-N. 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)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(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;.
What are the key properties of 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)?
2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium) has a molecular weight of 899.38 g/mol, XLogP of 15.16, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium) is sourced from PubChem (CID 67781958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).