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

C10H10O3S — CID 15267268

IUPAC1-(benzenesulfonyl)but-3-en-2-one
SMILESC=CC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h2-7H,1,8H2
InChIKeyPXKZKOFROWMNRN-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.22
Rot. Bonds4

About 1-(benzenesulfonyl)but-3-en-2-one

1-(benzenesulfonyl)but-3-en-2-one (PubChem CID 15267268) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-(benzenesulfonyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)but-3-en-2-one
PubChem CID15267268
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name1-(benzenesulfonyl)but-3-en-2-one
SMILESC=CC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h2-7H,1,8H2
InChIKeyPXKZKOFROWMNRN-UHFFFAOYSA-N
XLogP1.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.22
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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Related Compounds

2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
(E)-1-(benzenesulfonyl)hept-3-en-2-one
CID 13413825
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one
CID 141101643
(E)-1-(benzenesulfonyl)-6-cyclopropylhex-3-en-2-one
CID 13413828
[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643
1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one
CID 141101641
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)but-3-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)but-3-en-2-one (CID 15267268) is 1-(benzenesulfonyl)but-3-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)but-3-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)but-3-en-2-one is C=CC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)but-3-en-2-one?
The InChIKey is PXKZKOFROWMNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h2-7H,1,8H2.
What are the key properties of 1-(benzenesulfonyl)but-3-en-2-one?
1-(benzenesulfonyl)but-3-en-2-one has a molecular weight of 210.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)but-3-en-2-one is sourced from PubChem (CID 15267268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).