3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one

C15H11ClO3S — CID 2825843

IUPAC3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H11ClO3S/c16-13-6-8-14(9-7-13)20(18,19)11-10-15(17)12-4-2-1-3-5-12/h1-11H
InChIKeyWFMPNWVETKHXOT-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.51
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one

3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one (PubChem CID 2825843) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
PubChem CID2825843
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
SMILESO=C(C=CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H11ClO3S/c16-13-6-8-14(9-7-13)20(18,19)11-10-15(17)12-4-2-1-3-5-12/h1-11H
InChIKeyWFMPNWVETKHXOT-UHFFFAOYSA-N
XLogP3.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.51
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

(E)-1-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 13280987
3-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 2825861
1-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 2825859
(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one
CID 175599092
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
CID 88513820
CID 88513820
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
CID 129105097
(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid
CID 106435730
chlorobenzene;2-oxo-2-phenylethanethial
CID 160849489
1-chloro-4-[(E)-2-[(E)-2-(4-chlorophenyl)sulfonylethenyl]sulfanylethenyl]sulfonylbenzene
CID 11430477

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one (CID 2825843) is 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one is O=C(C=CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one?
The InChIKey is WFMPNWVETKHXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c16-13-6-8-14(9-7-13)20(18,19)11-10-15(17)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one?
3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one has a molecular weight of 306.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2825843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).