4-oxo-4-(2-sulfoanilino)but-2-enoic acid

C10H9NO6S — CID 54030607

IUPAC4-oxo-4-(2-sulfoanilino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H9NO6S/c12-9(5-6-10(13)14)11-7-3-1-2-4-8(7)18(15,16)17/h1-6H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyLFHZYEGWCJHKRN-UHFFFAOYSA-N
MW271.25 g/mol
LogP0.51
Rot. Bonds4

About 4-oxo-4-(2-sulfoanilino)but-2-enoic acid

4-oxo-4-(2-sulfoanilino)but-2-enoic acid (PubChem CID 54030607) has the molecular formula C10H9NO6S and a molecular weight of 271.25 g/mol. Its IUPAC name is 4-oxo-4-(2-sulfoanilino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-sulfoanilino)but-2-enoic acid
PubChem CID54030607
Molecular FormulaC10H9NO6S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name4-oxo-4-(2-sulfoanilino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H9NO6S/c12-9(5-6-10(13)14)11-7-3-1-2-4-8(7)18(15,16)17/h1-6H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyLFHZYEGWCJHKRN-UHFFFAOYSA-N
XLogP0.51
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
2-[[(E)-but-2-enoyl]amino]benzenesulfonyl fluoride
CID 116814119
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 136771305
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 153235539

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-sulfoanilino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(2-sulfoanilino)but-2-enoic acid (CID 54030607) is 4-oxo-4-(2-sulfoanilino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(2-sulfoanilino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(2-sulfoanilino)but-2-enoic acid is O=C(O)C=CC(=O)Nc1ccccc1S(=O)(=O)O.
What is the InChIKey of 4-oxo-4-(2-sulfoanilino)but-2-enoic acid?
The InChIKey is LFHZYEGWCJHKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6S/c12-9(5-6-10(13)14)11-7-3-1-2-4-8(7)18(15,16)17/h1-6H,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 4-oxo-4-(2-sulfoanilino)but-2-enoic acid?
4-oxo-4-(2-sulfoanilino)but-2-enoic acid has a molecular weight of 271.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-sulfoanilino)but-2-enoic acid is sourced from PubChem (CID 54030607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).