(3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate

C10H11ClNO7PS — CID 88832816

IUPAC(3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate
SMILESCS(=O)(=O)C(Cl)=C(OP(=O)(O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C10H11ClNO7PS/c1-21(17,18)9(11)8(19-20(14,15)16)10(13)12-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)(H2,14,15,16)
InChIKeyGMGHPDUZYBHCFG-UHFFFAOYSA-N
MW355.69 g/mol
LogP1.19
Rot. Bonds5

About (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate

(3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate (PubChem CID 88832816) has the molecular formula C10H11ClNO7PS and a molecular weight of 355.69 g/mol. Its IUPAC name is (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate
PubChem CID88832816
Molecular FormulaC10H11ClNO7PS
Molecular Weight355.69 g/mol
Exact Mass354.97
IUPAC Name(3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate
SMILESCS(=O)(=O)C(Cl)=C(OP(=O)(O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C10H11ClNO7PS/c1-21(17,18)9(11)8(19-20(14,15)16)10(13)12-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)(H2,14,15,16)
InChIKeyGMGHPDUZYBHCFG-UHFFFAOYSA-N
XLogP1.19
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3-anilino-3-oxoprop-1-en-2-yl) dihydrogen phosphate
CID 13291526
(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide
CID 88680256
ethane;N-phenylcarbamoyl chloride
CID 91362970
chlorosulfonyl N-phenylcarbamate
CID 174941251
2-phenoxy-N-phenylbut-2-enamide
CID 70600024
2-anilino-N-phenylprop-2-enamide
CID 20522355
N'-hydroxy-N-phenyloxamide
CID 5008441
potassium 2-anilino-2-oxoacetate
CID 23690423
sodium anilino(oxo)methanesulfonate
CID 88638376
N'-phenyl-N-propyloxamide
CID 2291438
cobalt;N-phenylacetamide
CID 158689050
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780

Frequently Asked Questions

What is the IUPAC name of (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
The IUPAC name of (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate (CID 88832816) is (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate.
What is the SMILES notation for (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
The canonical SMILES for (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate is CS(=O)(=O)C(Cl)=C(OP(=O)(O)O)C(=O)Nc1ccccc1.
What is the InChIKey of (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
The InChIKey is GMGHPDUZYBHCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClNO7PS/c1-21(17,18)9(11)8(19-20(14,15)16)10(13)12-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)(H2,14,15,16).
What are the key properties of (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate?
(3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate has a molecular weight of 355.69 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-1-chloro-1-methylsulfonyl-3-oxoprop-1-en-2-yl) dihydrogen phosphate is sourced from PubChem (CID 88832816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).