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

C10H12Cl2NO5PS — CID 72711294

IUPAC[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESCN(O)C(=O)CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C10H12Cl2NO5PS/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)
InChIKeyFCHGYCPRLYDAIK-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.75
Rot. Bonds5

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

[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid (PubChem CID 72711294) has the molecular formula C10H12Cl2NO5PS and a molecular weight of 360.16 g/mol. Its IUPAC name is [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid.

Molecular Properties

Compound Name[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
PubChem CID72711294
Molecular FormulaC10H12Cl2NO5PS
Molecular Weight360.16 g/mol
Exact Mass358.96
IUPAC Name[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESCN(O)C(=O)CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C10H12Cl2NO5PS/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)
InChIKeyFCHGYCPRLYDAIK-UHFFFAOYSA-N
XLogP2.75
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The IUPAC name of [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid (CID 72711294) is [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid.
What is the SMILES notation for [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The canonical SMILES for [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid is CN(O)C(=O)CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O.
What is the InChIKey of [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The InChIKey is FCHGYCPRLYDAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2NO5PS/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-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid?
[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid has a molecular weight of 360.16 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid is sourced from PubChem (CID 72711294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).