2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one

C16H13ClO3S — CID 162497688

IUPAC2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
SMILESC=C(CS(=O)(=O)c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClO3S/c1-12(16(18)13-6-5-7-14(17)10-13)11-21(19,20)15-8-3-2-4-9-15/h2-10H,1,11H2
InChIKeyKMWFIEAQNFLVIC-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.55
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one

2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 162497688) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
PubChem CID162497688
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
SMILESC=C(CS(=O)(=O)c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClO3S/c1-12(16(18)13-6-5-7-14(17)10-13)11-21(19,20)15-8-3-2-4-9-15/h2-10H,1,11H2
InChIKeyKMWFIEAQNFLVIC-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one
CID 164761370
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-(3-chloro-4-fluorophenyl)sulfonyl-1-(3-chlorophenyl)ethanone
CID 64635764
2-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 4653730
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one (CID 162497688) is 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one is C=C(CS(=O)(=O)c1ccccc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is KMWFIEAQNFLVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c1-12(16(18)13-6-5-7-14(17)10-13)11-21(19,20)15-8-3-2-4-9-15/h2-10H,1,11H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one?
2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 320.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 162497688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).