[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid

C10H14NO5PS — CID 155518988

IUPAC[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
SMILESCc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1
InChIInChI=1S/C10H14NO5PS/c1-7-2-4-8(5-3-7)10(17(14,15)16)18-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
InChIKeyFBMPGIWVPZIABL-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.41
Rot. Bonds5

About [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid

[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid (PubChem CID 155518988) has the molecular formula C10H14NO5PS and a molecular weight of 291.27 g/mol. Its IUPAC name is [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
PubChem CID155518988
Molecular FormulaC10H14NO5PS
Molecular Weight291.27 g/mol
Exact Mass291.03
IUPAC Name[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
SMILESCc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1
InChIInChI=1S/C10H14NO5PS/c1-7-2-4-8(5-3-7)10(17(14,15)16)18-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
InChIKeyFBMPGIWVPZIABL-UHFFFAOYSA-N
XLogP1.41
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.41
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-(4-methylphenyl)methyl]phosphonic acid?
The IUPAC name of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid (CID 155518988) is [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid.
What is the SMILES notation for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid?
The canonical SMILES for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid is Cc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1.
What is the InChIKey of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid?
The InChIKey is FBMPGIWVPZIABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5PS/c1-7-2-4-8(5-3-7)10(17(14,15)16)18-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16).
What are the key properties of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid?
[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid has a molecular weight of 291.27 g/mol, XLogP of 1.41, 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-(4-methylphenyl)methyl]phosphonic acid is sourced from PubChem (CID 155518988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).