4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile

C17H13NO4S — CID 130303723

IUPAC4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
SMILESC=C(Oc1ccc(C#N)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H13NO4S/c1-12(22-15-7-3-13(11-18)4-8-15)17(19)14-5-9-16(10-6-14)23(2,20)21/h3-10H,1H2,2H3
InChIKeyZSXITNSKQBVEQR-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.74
Rot. Bonds5

About 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile

4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile (PubChem CID 130303723) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
PubChem CID130303723
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
SMILESC=C(Oc1ccc(C#N)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H13NO4S/c1-12(22-15-7-3-13(11-18)4-8-15)17(19)14-5-9-16(10-6-14)23(2,20)21/h3-10H,1H2,2H3
InChIKeyZSXITNSKQBVEQR-UHFFFAOYSA-N
XLogP2.74
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate
CID 58981556
4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile
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4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
(4-methylsulfonylphenyl) prop-2-enoate
CID 89374754
(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 121314240
N-(4-cyanophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771370
2-(4-cyanophenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 51247133
(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 174617791
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The IUPAC name of 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile (CID 130303723) is 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile is C=C(Oc1ccc(C#N)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The InChIKey is ZSXITNSKQBVEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-12(22-15-7-3-13(11-18)4-8-15)17(19)14-5-9-16(10-6-14)23(2,20)21/h3-10H,1H2,2H3.
What are the key properties of 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile has a molecular weight of 327.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile is sourced from PubChem (CID 130303723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).