(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C13H15N2O9S2+ — CID 54678456

IUPAC(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1
InChIInChI=1S/C13H14N2O9S2/c1-4-22-13(17)11(15-14)12(16)8-5-6-9(23-25(2,18)19)10(7-8)24-26(3,20)21/h5-7H,4H2,1-3H3/p+1
InChIKeyJPPXOYINQLCFTH-UHFFFAOYSA-O
MW407.40 g/mol
LogP1.01
Rot. Bonds7

About (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54678456) has the molecular formula C13H15N2O9S2+ and a molecular weight of 407.40 g/mol. Its IUPAC name is (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54678456
Molecular FormulaC13H15N2O9S2+
Molecular Weight407.40 g/mol
Exact Mass407.02
IUPAC Name(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)c1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1
InChIInChI=1S/C13H14N2O9S2/c1-4-22-13(17)11(15-14)12(16)8-5-6-9(23-25(2,18)19)10(7-8)24-26(3,20)21/h5-7H,4H2,1-3H3/p+1
InChIKeyJPPXOYINQLCFTH-UHFFFAOYSA-O
XLogP1.01
TPSA161.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium
CID 54708516
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
CID 54192722
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
(E)-3-ethoxy-1-hydroxy-1-[3-(2-methylanilino)-5-phenylthiophen-2-yl]-3-oxoprop-1-ene-2-diazonium
CID 54684498
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
CID 58079029
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54678456) is (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1.
What is the InChIKey of (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is JPPXOYINQLCFTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O9S2/c1-4-22-13(17)11(15-14)12(16)8-5-6-9(23-25(2,18)19)10(7-8)24-26(3,20)21/h5-7H,4H2,1-3H3/p+1.
What are the key properties of (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 407.40 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54678456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).