(Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid

C7H9NO6S — CID 54713735

IUPAC(Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C(\O)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C7H9NO6S/c9-5(3-6(10)11)7(12)8-15(13,14)4-1-2-4/h3-4,9H,1-2H2,(H,8,12)(H,10,11)/b5-3-
InChIKeyJQEMRJGDXPBUPB-HYXAFXHYSA-N
MW235.22 g/mol
LogP-0.88
Rot. Bonds4

About (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid

(Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54713735) has the molecular formula C7H9NO6S and a molecular weight of 235.22 g/mol. Its IUPAC name is (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid
PubChem CID54713735
Molecular FormulaC7H9NO6S
Molecular Weight235.22 g/mol
Exact Mass235.02
IUPAC Name(Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C(\O)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C7H9NO6S/c9-5(3-6(10)11)7(12)8-15(13,14)4-1-2-4/h3-4,9H,1-2H2,(H,8,12)(H,10,11)/b5-3-
InChIKeyJQEMRJGDXPBUPB-HYXAFXHYSA-N
XLogP-0.88
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-0.88
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid (CID 54713735) is (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C=C(\O)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is JQEMRJGDXPBUPB-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H9NO6S/c9-5(3-6(10)11)7(12)8-15(13,14)4-1-2-4/h3-4,9H,1-2H2,(H,8,12)(H,10,11)/b5-3-.
What are the key properties of (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 235.22 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(cyclopropylsulfonylamino)-3-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54713735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).