3-(benzenesulfonyl)but-3-en-2-one

C10H10O3S — CID 643267

IUPAC3-(benzenesulfonyl)but-3-en-2-one
SMILESC=C(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKeyUZLDZUAFRWISPY-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.56
Rot. Bonds3

About 3-(benzenesulfonyl)but-3-en-2-one

3-(benzenesulfonyl)but-3-en-2-one (PubChem CID 643267) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-(benzenesulfonyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)but-3-en-2-one
PubChem CID643267
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name3-(benzenesulfonyl)but-3-en-2-one
SMILESC=C(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKeyUZLDZUAFRWISPY-UHFFFAOYSA-N
XLogP1.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)but-3-en-2-one?
The IUPAC name of 3-(benzenesulfonyl)but-3-en-2-one (CID 643267) is 3-(benzenesulfonyl)but-3-en-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)but-3-en-2-one?
The canonical SMILES for 3-(benzenesulfonyl)but-3-en-2-one is C=C(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)but-3-en-2-one?
The InChIKey is UZLDZUAFRWISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-7H,2H2,1H3.
What are the key properties of 3-(benzenesulfonyl)but-3-en-2-one?
3-(benzenesulfonyl)but-3-en-2-one has a molecular weight of 210.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)but-3-en-2-one is sourced from PubChem (CID 643267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).