2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride

C10H13ClNO6PS — CID 19084801

IUPAC2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
SMILESO=C(O)C(O)(Cc1ccc[n+](CC=S)c1)P(=O)(O)O.[Cl-]
InChIInChI=1S/C10H12NO6PS.ClH/c12-9(13)10(14,18(15,16)17)6-8-2-1-3-11(7-8)4-5-19;/h1-3,5,7,14H,4,6H2,(H2-,12,13,15,16,17);1H
InChIKeyCNEXQJZWLAUUAZ-UHFFFAOYSA-N
MW341.71 g/mol
LogP-3.53
Rot. Bonds6

About 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride

2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride (PubChem CID 19084801) has the molecular formula C10H13ClNO6PS and a molecular weight of 341.71 g/mol. Its IUPAC name is 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride.

Molecular Properties

Compound Name2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
PubChem CID19084801
Molecular FormulaC10H13ClNO6PS
Molecular Weight341.71 g/mol
Exact Mass340.99
IUPAC Name2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
SMILESO=C(O)C(O)(Cc1ccc[n+](CC=S)c1)P(=O)(O)O.[Cl-]
InChIInChI=1S/C10H12NO6PS.ClH/c12-9(13)10(14,18(15,16)17)6-8-2-1-3-11(7-8)4-5-19;/h1-3,5,7,14H,4,6H2,(H2-,12,13,15,16,17);1H
InChIKeyCNEXQJZWLAUUAZ-UHFFFAOYSA-N
XLogP-3.53
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.71
LogP ≤ 5-3.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
CID 19084745
2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid
CID 167541661
2-hydroxy-2-phosphono-3-pyridin-2-ylpropanoic acid
CID 19084753
1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
CID 67819183
[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 59866303
CID 6331790
CID 6331790
(2S)-2,3-dihydroxy-2-phosphonopropanoic acid
CID 101412434
(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
CID 68613348
2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid
CID 157399289
[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
CID 59698334
2-hydroxy-2-phosphonobutanoic acid
CID 22117039

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride?
The IUPAC name of 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride (CID 19084801) is 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride.
What is the SMILES notation for 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride?
The canonical SMILES for 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride is O=C(O)C(O)(Cc1ccc[n+](CC=S)c1)P(=O)(O)O.[Cl-].
What is the InChIKey of 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride?
The InChIKey is CNEXQJZWLAUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO6PS.ClH/c12-9(13)10(14,18(15,16)17)6-8-2-1-3-11(7-8)4-5-19;/h1-3,5,7,14H,4,6H2,(H2-,12,13,15,16,17);1H.
What are the key properties of 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride?
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride has a molecular weight of 341.71 g/mol, XLogP of -3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride is sourced from PubChem (CID 19084801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).