(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one

C20H21ClO3S — CID 135008919

IUPAC(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one
SMILESCCCC/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21ClO3S/c1-3-4-5-6-19(20(22)16-9-11-17(21)12-10-16)25(23,24)18-13-7-15(2)8-14-18/h6-14H,3-5H2,1-2H3/b19-6-
InChIKeyDOFWEFRKDGKFDO-SWNXQHNESA-N
MW376.91 g/mol
LogP5.38
Rot. Bonds7

About (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one

(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one (PubChem CID 135008919) has the molecular formula C20H21ClO3S and a molecular weight of 376.91 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one
PubChem CID135008919
Molecular FormulaC20H21ClO3S
Molecular Weight376.91 g/mol
Exact Mass376.09
IUPAC Name(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one
SMILESCCCC/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21ClO3S/c1-3-4-5-6-19(20(22)16-9-11-17(21)12-10-16)25(23,24)18-13-7-15(2)8-14-18/h6-14H,3-5H2,1-2H3/b19-6-
InChIKeyDOFWEFRKDGKFDO-SWNXQHNESA-N
XLogP5.38
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one (CID 135008919) is (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one is CCCC/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one?
The InChIKey is DOFWEFRKDGKFDO-SWNXQHNESA-N. The full InChI is InChI=1S/C20H21ClO3S/c1-3-4-5-6-19(20(22)16-9-11-17(21)12-10-16)25(23,24)18-13-7-15(2)8-14-18/h6-14H,3-5H2,1-2H3/b19-6-.
What are the key properties of (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one?
(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one has a molecular weight of 376.91 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylhept-2-en-1-one is sourced from PubChem (CID 135008919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).