sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate

C11H11NaO5S — CID 146277903

IUPACsodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C/S(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C11H12O5S.Na/c1-2-16-11(13)10(12)8-17(14,15)9-6-4-3-5-7-9;/h3-8,12H,2H2,1H3;/q;+1/p-1/b10-8-;
InChIKeySSQUEGXAOPHDLS-DQMXGCRQSA-M
MW278.26 g/mol
LogP-2.77
Rot. Bonds4

About sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate

sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate (PubChem CID 146277903) has the molecular formula C11H11NaO5S and a molecular weight of 278.26 g/mol. Its IUPAC name is sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate
PubChem CID146277903
Molecular FormulaC11H11NaO5S
Molecular Weight278.26 g/mol
Exact Mass278.02
IUPAC Namesodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C/S(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C11H12O5S.Na/c1-2-16-11(13)10(12)8-17(14,15)9-6-4-3-5-7-9;/h3-8,12H,2H2,1H3;/q;+1/p-1/b10-8-;
InChIKeySSQUEGXAOPHDLS-DQMXGCRQSA-M
XLogP-2.77
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene
CID 177499106
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
2-(benzenesulfonyl)ethene-1,1-diamine
CID 21311523
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
[2-(benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
2-chloroprop-1-enylsulfonylbenzene
CID 71326207

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The IUPAC name of sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate (CID 146277903) is sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate.
What is the SMILES notation for sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The canonical SMILES for sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate is CCOC(=O)/C([O-])=C/S(=O)(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The InChIKey is SSQUEGXAOPHDLS-DQMXGCRQSA-M. The full InChI is InChI=1S/C11H12O5S.Na/c1-2-16-11(13)10(12)8-17(14,15)9-6-4-3-5-7-9;/h3-8,12H,2H2,1H3;/q;+1/p-1/b10-8-;.
What are the key properties of sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate has a molecular weight of 278.26 g/mol, XLogP of -2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate is sourced from PubChem (CID 146277903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).