(Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid

C6H9NO5S — CID 138490263

IUPAC(Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H9NO5S/c1-2-13(11,12)7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-
InChIKeyYKHSUCORVZLAMP-ARJAWSKDSA-N
MW207.21 g/mol
LogP-0.91
Rot. Bonds4

About (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid

(Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid (PubChem CID 138490263) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid
PubChem CID138490263
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name(Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H9NO5S/c1-2-13(11,12)7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-
InChIKeyYKHSUCORVZLAMP-ARJAWSKDSA-N
XLogP-0.91
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;ethanesulfonamide
CID 174568618
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
(Z)-but-2-enedioic acid;gold
CID 174837134
CID 117062093
CID 117062093
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
CID 5478306
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
but-2-enedioic acid;undecane
CID 157202832
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid (CID 138490263) is (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid is CCS(=O)(=O)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid?
The InChIKey is YKHSUCORVZLAMP-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H9NO5S/c1-2-13(11,12)7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-.
What are the key properties of (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid?
(Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid has a molecular weight of 207.21 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 138490263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).