[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid

C10H12F2NO5PS — CID 72711293

IUPAC[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESCN(O)C(=O)CSC(c1ccc(F)c(F)c1)P(=O)(O)O
InChIInChI=1S/C10H12F2NO5PS/c1-13(15)9(14)5-20-10(19(16,17)18)6-2-3-7(11)8(12)4-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18)
InChIKeyOLMCJFHPDFCFTI-UHFFFAOYSA-N
MW327.25 g/mol
LogP1.72
Rot. Bonds5

About [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid

[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid (PubChem CID 72711293) has the molecular formula C10H12F2NO5PS and a molecular weight of 327.25 g/mol. Its IUPAC name is [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid.

Molecular Properties

Compound Name[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
PubChem CID72711293
Molecular FormulaC10H12F2NO5PS
Molecular Weight327.25 g/mol
Exact Mass327.01
IUPAC Name[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESCN(O)C(=O)CSC(c1ccc(F)c(F)c1)P(=O)(O)O
InChIInChI=1S/C10H12F2NO5PS/c1-13(15)9(14)5-20-10(19(16,17)18)6-2-3-7(11)8(12)4-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18)
InChIKeyOLMCJFHPDFCFTI-UHFFFAOYSA-N
XLogP1.72
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 51.72
H-Bond Donors ≤ 53
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
[[2-[Hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-(p-tolyl)methyl]phosphonic acid
CID 72711296
[[2-(Hydroxyamino)-2-oxo-ethyl]sulfanyl-phenyl-methyl]phosphonic acid
CID 72711298
[(3,4-Difluorophenyl)-[2-(hydroxyamino)-2-oxo-ethyl]sulfanyl-methyl]phosphonic acid
CID 72711299
[[2-(Hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
CID 155518988
[(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
[[2-[Hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-phenylmethyl]phosphonic acid
CID 155522600
[(3,5-Difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonylmethyl]phosphonic acid
CID 155528740
[[2-[Hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-(4-methylphenyl)methyl]phosphonic acid
CID 155552963

Frequently Asked Questions

What is the IUPAC name of [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The IUPAC name of [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid (CID 72711293) is [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid.
What is the SMILES notation for [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The canonical SMILES for [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid is CN(O)C(=O)CSC(c1ccc(F)c(F)c1)P(=O)(O)O.
What is the InChIKey of [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The InChIKey is OLMCJFHPDFCFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2NO5PS/c1-13(15)9(14)5-20-10(19(16,17)18)6-2-3-7(11)8(12)4-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18).
What are the key properties of [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid has a molecular weight of 327.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid is sourced from PubChem (CID 72711293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).