2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid

C17H17N2O5S+ — CID 10361157

IUPAC2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid
SMILESCOc1ccc(-c2cnc(-c3cc[n+](CCS(=O)(=O)O)cc3)o2)cc1
InChIInChI=1S/C17H16N2O5S/c1-23-15-4-2-13(3-5-15)16-12-18-17(24-16)14-6-8-19(9-7-14)10-11-25(20,21)22/h2-9,12H,10-11H2,1H3/p+1
InChIKeyVTGRRASLERKJJJ-UHFFFAOYSA-O
MW361.40 g/mol
LogP2.19
Rot. Bonds6

About 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid

2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 10361157) has the molecular formula C17H17N2O5S+ and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid
PubChem CID10361157
Molecular FormulaC17H17N2O5S+
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid
SMILESCOc1ccc(-c2cnc(-c3cc[n+](CCS(=O)(=O)O)cc3)o2)cc1
InChIInChI=1S/C17H16N2O5S/c1-23-15-4-2-13(3-5-15)16-12-18-17(24-16)14-6-8-19(9-7-14)10-11-25(20,21)22/h2-9,12H,10-11H2,1H3/p+1
InChIKeyVTGRRASLERKJJJ-UHFFFAOYSA-O
XLogP2.19
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 10457164
2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
CID 10454686
4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
2-(4-methoxyphenyl)-5-pyridin-4-yl-1,3-oxazole
CID 10422311
[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate
CID 88703781
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102345414
4-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]sulfonylmorpholine
CID 3570882
2-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 58157224
5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-oxazole
CID 928446
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
CID 58804845
2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole
CID 1397741
2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
CID 17389446

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid (CID 10361157) is 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid is COc1ccc(-c2cnc(-c3cc[n+](CCS(=O)(=O)O)cc3)o2)cc1.
What is the InChIKey of 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is VTGRRASLERKJJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O5S/c1-23-15-4-2-13(3-5-15)16-12-18-17(24-16)14-6-8-19(9-7-14)10-11-25(20,21)22/h2-9,12H,10-11H2,1H3/p+1.
What are the key properties of 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid?
2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 361.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 10361157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).