[(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid

C9H10F2NO5PS — CID 72711299

IUPAC[(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESO=C(CSC(c1ccc(F)c(F)c1)P(=O)(O)O)NO
InChIInChI=1S/C9H10F2NO5PS/c10-6-2-1-5(3-7(6)11)9(18(15,16)17)19-4-8(13)12-14/h1-3,9,14H,4H2,(H,12,13)(H2,15,16,17)
InChIKeyNRYOYJDZCNIYIA-UHFFFAOYSA-N
MW313.22 g/mol
LogP1.38
Rot. Bonds5

About [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid

[(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid (PubChem CID 72711299) has the molecular formula C9H10F2NO5PS and a molecular weight of 313.22 g/mol. Its IUPAC name is [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid.

Molecular Properties

Compound Name[(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
PubChem CID72711299
Molecular FormulaC9H10F2NO5PS
Molecular Weight313.22 g/mol
Exact Mass313.00
IUPAC Name[(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESO=C(CSC(c1ccc(F)c(F)c1)P(=O)(O)O)NO
InChIInChI=1S/C9H10F2NO5PS/c10-6-2-1-5(3-7(6)11)9(18(15,16)17)19-4-8(13)12-14/h1-3,9,14H,4H2,(H,12,13)(H2,15,16,17)
InChIKeyNRYOYJDZCNIYIA-UHFFFAOYSA-N
XLogP1.38
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 51.38
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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Related Compounds

[(S)-({2-[hydroxy(Methyl)amino]-2-Oxoethyl}sulfanyl)(Phenyl)methyl]phosphonic Acid
CID 71737836
[[2-[Hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-phenyl-methyl]phosphonic acid
CID 72711292
[(3,4-Difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-methyl]phosphonic acid
CID 72711293
[[2-(Hydroxyamino)-2-oxo-ethyl]sulfanyl-phenyl-methyl]phosphonic acid
CID 72711298
[[2-(Hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
CID 155518988
[[2-(Hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid
CID 155536850
[(3,5-Difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
CID 155560634
[(3,5-Difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
CID 155567782
[(R)-[2-[hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-phenyl-methyl]phosphonic acid
CID 72711519
[(3,5-Difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonylmethyl]phosphonic acid
CID 155528740
[[2-(Hydroxyamino)-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid
CID 155565062
2-{[Bis(4-fluorophenyl)methyl]sulfanyl}-N-hydroxyacetamide
CID 13316556

Frequently Asked Questions

What is the IUPAC name of [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The IUPAC name of [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid (CID 72711299) is [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid.
What is the SMILES notation for [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The canonical SMILES for [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid is O=C(CSC(c1ccc(F)c(F)c1)P(=O)(O)O)NO.
What is the InChIKey of [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The InChIKey is NRYOYJDZCNIYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2NO5PS/c10-6-2-1-5(3-7(6)11)9(18(15,16)17)19-4-8(13)12-14/h1-3,9,14H,4H2,(H,12,13)(H2,15,16,17).
What are the key properties of [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
[(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid has a molecular weight of 313.22 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-difluorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid is sourced from PubChem (CID 72711299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).