2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid

C12H9NO3S — CID 139086654

IUPAC2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cc[n+]([O-])cc1
InChIInChI=1S/C12H9NO3S/c14-12(15)10-3-1-2-4-11(10)17-9-5-7-13(16)8-6-9/h1-8H,(H,14,15)
InChIKeyOXQMOWCVSIBAMD-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.17
Rot. Bonds3

About 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid

2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid (PubChem CID 139086654) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
PubChem CID139086654
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cc[n+]([O-])cc1
InChIInChI=1S/C12H9NO3S/c14-12(15)10-3-1-2-4-11(10)17-9-5-7-13(16)8-6-9/h1-8H,(H,14,15)
InChIKeyOXQMOWCVSIBAMD-UHFFFAOYSA-N
XLogP2.17
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
2-[2-(2-hydroxyethyl)phenyl]sulfanylbenzoic acid
CID 170908709
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
N,N-dimethyl-2-phenylsulfanylbenzamide
CID 21402688
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid (CID 139086654) is 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1cc[n+]([O-])cc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid?
The InChIKey is OXQMOWCVSIBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-12(15)10-3-1-2-4-11(10)17-9-5-7-13(16)8-6-9/h1-8H,(H,14,15).
What are the key properties of 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid?
2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid has a molecular weight of 247.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 139086654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).