(E)-3-(benzenesulfonyl)pent-2-enedioic acid

C11H10O6S — CID 171983472

IUPAC(E)-3-(benzenesulfonyl)pent-2-enedioic acid
SMILESO=C(O)/C=C(\CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10O6S/c12-10(13)6-9(7-11(14)15)18(16,17)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)/b9-6+
InChIKeyWBPJAHQAWZDLFC-RMKNXTFCSA-N
MW270.26 g/mol
LogP0.90
Rot. Bonds5

About (E)-3-(benzenesulfonyl)pent-2-enedioic acid

(E)-3-(benzenesulfonyl)pent-2-enedioic acid (PubChem CID 171983472) has the molecular formula C11H10O6S and a molecular weight of 270.26 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)pent-2-enedioic acid.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)pent-2-enedioic acid
PubChem CID171983472
Molecular FormulaC11H10O6S
Molecular Weight270.26 g/mol
Exact Mass270.02
IUPAC Name(E)-3-(benzenesulfonyl)pent-2-enedioic acid
SMILESO=C(O)/C=C(\CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10O6S/c12-10(13)6-9(7-11(14)15)18(16,17)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)/b9-6+
InChIKeyWBPJAHQAWZDLFC-RMKNXTFCSA-N
XLogP0.90
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.90
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

benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175326169
2-(benzenesulfonylcarbonylamino)acetic acid
CID 89198477
benzenesulfonic acid;butanedioic acid;propanedioic acid
CID 130302786
(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene
CID 10042067
(2Z)-2-(benzenesulfonyl)penta-2,4-dienoic acid
CID 90286525
4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one
CID 11177157
but-2-en-2-ylsulfonylbenzene
CID 85377514
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
CID 91583799
1-(benzenesulfonyl)-N-ethenylethenamine
CID 67900326
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
benzenesulfonic acid;propanoic acid
CID 6713682

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)pent-2-enedioic acid?
The IUPAC name of (E)-3-(benzenesulfonyl)pent-2-enedioic acid (CID 171983472) is (E)-3-(benzenesulfonyl)pent-2-enedioic acid.
What is the SMILES notation for (E)-3-(benzenesulfonyl)pent-2-enedioic acid?
The canonical SMILES for (E)-3-(benzenesulfonyl)pent-2-enedioic acid is O=C(O)/C=C(\CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)pent-2-enedioic acid?
The InChIKey is WBPJAHQAWZDLFC-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H10O6S/c12-10(13)6-9(7-11(14)15)18(16,17)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)/b9-6+.
What are the key properties of (E)-3-(benzenesulfonyl)pent-2-enedioic acid?
(E)-3-(benzenesulfonyl)pent-2-enedioic acid has a molecular weight of 270.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)pent-2-enedioic acid is sourced from PubChem (CID 171983472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).