benzenesulfonyl 2-methylbut-2-enoate

C11H12O4S — CID 175009927

IUPACbenzenesulfonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-3-9(2)11(12)15-16(13,14)10-7-5-4-6-8-10/h3-8H,1-2H3
InChIKeyPQQJJZLULOQDGU-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.88
Rot. Bonds3

About benzenesulfonyl 2-methylbut-2-enoate

benzenesulfonyl 2-methylbut-2-enoate (PubChem CID 175009927) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is benzenesulfonyl 2-methylbut-2-enoate.

Molecular Properties

Compound Namebenzenesulfonyl 2-methylbut-2-enoate
PubChem CID175009927
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namebenzenesulfonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-3-9(2)11(12)15-16(13,14)10-7-5-4-6-8-10/h3-8H,1-2H3
InChIKeyPQQJJZLULOQDGU-UHFFFAOYSA-N
XLogP1.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 87966251
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CID 172719968
(triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate
CID 141478224
benzenesulfonyl 2-amino-2-phenylacetate
CID 88833144
phenoxycarbonyl 2-methylbut-2-enoate
CID 175490227
(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate
CID 121014544
but-2-en-2-ylsulfonylbenzene
CID 85377514
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[dimethyl(phenyl)silyl] (E)-2-methylbut-2-enoate
CID 70446918
(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one
CID 101351311
benzenesulfonyl docosanoate
CID 140514307
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-methylbut-2-enoate?
The IUPAC name of benzenesulfonyl 2-methylbut-2-enoate (CID 175009927) is benzenesulfonyl 2-methylbut-2-enoate.
What is the SMILES notation for benzenesulfonyl 2-methylbut-2-enoate?
The canonical SMILES for benzenesulfonyl 2-methylbut-2-enoate is CC=C(C)C(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl 2-methylbut-2-enoate?
The InChIKey is PQQJJZLULOQDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-3-9(2)11(12)15-16(13,14)10-7-5-4-6-8-10/h3-8H,1-2H3.
What are the key properties of benzenesulfonyl 2-methylbut-2-enoate?
benzenesulfonyl 2-methylbut-2-enoate has a molecular weight of 240.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 2-methylbut-2-enoate is sourced from PubChem (CID 175009927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).