1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one

C16H13ClO3S — CID 141101636

IUPAC1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one
SMILESO=C(C=Cc1cccc(Cl)c1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13ClO3S/c17-14-6-4-5-13(11-14)9-10-15(18)12-21(19,20)16-7-2-1-3-8-16/h1-11H,12H2
InChIKeyIFGUGFNVLMJYGY-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.40
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one

1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one (PubChem CID 141101636) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one
PubChem CID141101636
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one
SMILESO=C(C=Cc1cccc(Cl)c1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13ClO3S/c17-14-6-4-5-13(11-14)9-10-15(18)12-21(19,20)16-7-2-1-3-8-16/h1-11H,12H2
InChIKeyIFGUGFNVLMJYGY-UHFFFAOYSA-N
XLogP3.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.40
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 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one (CID 141101636) is 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one is O=C(C=Cc1cccc(Cl)c1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one?
The InChIKey is IFGUGFNVLMJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c17-14-6-4-5-13(11-14)9-10-15(18)12-21(19,20)16-7-2-1-3-8-16/h1-11H,12H2.
What are the key properties of 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one?
1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one has a molecular weight of 320.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(3-chlorophenyl)but-3-en-2-one is sourced from PubChem (CID 141101636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).