2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate

C12H16NO8PS — CID 88793470

IUPAC2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate
SMILESCC(=O)CC(=O)Nc1cccc(S(=O)(=O)CCOP(=O)(O)O)c1
InChIInChI=1S/C12H16NO8PS/c1-9(14)7-12(15)13-10-3-2-4-11(8-10)23(19,20)6-5-21-22(16,17)18/h2-4,8H,5-7H2,1H3,(H,13,15)(H2,16,17,18)
InChIKeyJYFDJDSDDCJWBY-UHFFFAOYSA-N
MW365.30 g/mol
LogP0.49
Rot. Bonds8

About 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate

2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate (PubChem CID 88793470) has the molecular formula C12H16NO8PS and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate
PubChem CID88793470
Molecular FormulaC12H16NO8PS
Molecular Weight365.30 g/mol
Exact Mass365.03
IUPAC Name2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate
SMILESCC(=O)CC(=O)Nc1cccc(S(=O)(=O)CCOP(=O)(O)O)c1
InChIInChI=1S/C12H16NO8PS/c1-9(14)7-12(15)13-10-3-2-4-11(8-10)23(19,20)6-5-21-22(16,17)18/h2-4,8H,5-7H2,1H3,(H,13,15)(H2,16,17,18)
InChIKeyJYFDJDSDDCJWBY-UHFFFAOYSA-N
XLogP0.49
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[3-(methylsulfamoyl)phenyl]-3-oxobutanamide
CID 61251053
3-oxo-N-[3-(sulfamoylamino)phenyl]butanamide
CID 61250335
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate
CID 139571018
2-(3-acetamidophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354192
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
3-amino-N-(3-sulfamoylphenyl)-3-sulfanylidenepropanamide
CID 28942449
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
3-oxo-N-phenylbutanamide
CID 161275903
N-(3-chlorophenyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110420604
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate?
The IUPAC name of 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate (CID 88793470) is 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate.
What is the SMILES notation for 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate?
The canonical SMILES for 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate is CC(=O)CC(=O)Nc1cccc(S(=O)(=O)CCOP(=O)(O)O)c1.
What is the InChIKey of 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate?
The InChIKey is JYFDJDSDDCJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO8PS/c1-9(14)7-12(15)13-10-3-2-4-11(8-10)23(19,20)6-5-21-22(16,17)18/h2-4,8H,5-7H2,1H3,(H,13,15)(H2,16,17,18).
What are the key properties of 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate?
2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate has a molecular weight of 365.30 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate is sourced from PubChem (CID 88793470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).