2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate

C16H17NO5S — CID 3129673

IUPAC2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate
SMILESO=S(=O)([O-])CC(=Cc1ccc(O)cc1)c1cc[n+](CCO)cc1
InChIInChI=1S/C16H17NO5S/c18-10-9-17-7-5-14(6-8-17)15(12-23(20,21)22)11-13-1-3-16(19)4-2-13/h1-8,11,18H,9-10,12H2,(H,20,21,22)
InChIKeyQQEQAOXNBRATNE-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.76
Rot. Bonds6

About 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate

2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate (PubChem CID 3129673) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate
PubChem CID3129673
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate
SMILESO=S(=O)([O-])CC(=Cc1ccc(O)cc1)c1cc[n+](CCO)cc1
InChIInChI=1S/C16H17NO5S/c18-10-9-17-7-5-14(6-8-17)15(12-23(20,21)22)11-13-1-3-16(19)4-2-13/h1-8,11,18H,9-10,12H2,(H,20,21,22)
InChIKeyQQEQAOXNBRATNE-UHFFFAOYSA-N
XLogP0.76
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
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

hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride
CID 19871827
4-[2-(4-hydroxyphenyl)pent-1-enyl]phenol
CID 54248831
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
4-hydroxy-2-[(4-hydroxyphenyl)methylidene]butanoic acid
CID 130229418
4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 10276881
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate
CID 160875299
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 10301847
2,3-bis(4-hydroxyphenyl)prop-2-enal
CID 173418235
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate?
The IUPAC name of 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate (CID 3129673) is 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate?
The canonical SMILES for 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate is O=S(=O)([O-])CC(=Cc1ccc(O)cc1)c1cc[n+](CCO)cc1.
What is the InChIKey of 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate?
The InChIKey is QQEQAOXNBRATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c18-10-9-17-7-5-14(6-8-17)15(12-23(20,21)22)11-13-1-3-16(19)4-2-13/h1-8,11,18H,9-10,12H2,(H,20,21,22).
What are the key properties of 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate?
2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate has a molecular weight of 335.38 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate is sourced from PubChem (CID 3129673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).