[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid

C9H12NO5PS — CID 72711298

IUPAC[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid
SMILESO=C(CSC(c1ccccc1)P(=O)(O)O)NO
InChIInChI=1S/C9H12NO5PS/c11-8(10-12)6-17-9(16(13,14)15)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,10,11)(H2,13,14,15)
InChIKeyIKUWJQAZPLAXHU-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.10
Rot. Bonds5

About [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid

[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid (PubChem CID 72711298) has the molecular formula C9H12NO5PS and a molecular weight of 277.24 g/mol. Its IUPAC name is [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid
PubChem CID72711298
Molecular FormulaC9H12NO5PS
Molecular Weight277.24 g/mol
Exact Mass277.02
IUPAC Name[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid
SMILESO=C(CSC(c1ccccc1)P(=O)(O)O)NO
InChIInChI=1S/C9H12NO5PS/c11-8(10-12)6-17-9(16(13,14)15)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,10,11)(H2,13,14,15)
InChIKeyIKUWJQAZPLAXHU-UHFFFAOYSA-N
XLogP1.10
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
The IUPAC name of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid (CID 72711298) is [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid.
What is the SMILES notation for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
The canonical SMILES for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid is O=C(CSC(c1ccccc1)P(=O)(O)O)NO.
What is the InChIKey of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
The InChIKey is IKUWJQAZPLAXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5PS/c11-8(10-12)6-17-9(16(13,14)15)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,10,11)(H2,13,14,15).
What are the key properties of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid has a molecular weight of 277.24 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid is sourced from PubChem (CID 72711298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).