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

C9H10Cl2NO5PS — CID 72711518

IUPAC[(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESO=C(CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)NO
InChIInChI=1S/C9H10Cl2NO5PS/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)
InChIKeyMMODIMKCMBCKCF-UHFFFAOYSA-N
MW346.13 g/mol
LogP2.41
Rot. Bonds5

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

[(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid (PubChem CID 72711518) has the molecular formula C9H10Cl2NO5PS and a molecular weight of 346.13 g/mol. Its IUPAC name is [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid.

Molecular Properties

Compound Name[(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
PubChem CID72711518
Molecular FormulaC9H10Cl2NO5PS
Molecular Weight346.13 g/mol
Exact Mass344.94
IUPAC Name[(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
SMILESO=C(CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)NO
InChIInChI=1S/C9H10Cl2NO5PS/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)
InChIKeyMMODIMKCMBCKCF-UHFFFAOYSA-N
XLogP2.41
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.41
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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Related Compounds

[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
CID 72711294
[(R)-amino-(3,4-dichlorophenyl)methyl]phosphonic acid
CID 11086348
2-[[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772386
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
N-[1-(3,4-dichlorophenyl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119686021
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 46562996
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 7948932
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
CID 15949469
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7957082
N-(2-chloropropyl)-2-(3,4-dichlorophenyl)acetamide
CID 114296344

Frequently Asked Questions

What is the IUPAC name of [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The IUPAC name of [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid (CID 72711518) is [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid.
What is the SMILES notation for [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The canonical SMILES for [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid is O=C(CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)NO.
What is the InChIKey of [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
The InChIKey is MMODIMKCMBCKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2NO5PS/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-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid?
[(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid has a molecular weight of 346.13 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid is sourced from PubChem (CID 72711518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).