(Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one

C12H13Cl2NO3S — CID 1483527

IUPAC(Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H13Cl2NO3S/c1-15(2)7-11(19(3,17)18)12(16)8-4-5-9(13)10(14)6-8/h4-7H,1-3H3/b11-7-
InChIKeyMABXWBSJQBPTMD-XFFZJAGNSA-N
MW322.21 g/mol
LogP2.62
Rot. Bonds4

About (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one

(Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one (PubChem CID 1483527) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one
PubChem CID1483527
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name(Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H13Cl2NO3S/c1-15(2)7-11(19(3,17)18)12(16)8-4-5-9(13)10(14)6-8/h4-7H,1-3H3/b11-7-
InChIKeyMABXWBSJQBPTMD-XFFZJAGNSA-N
XLogP2.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
The IUPAC name of (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one (CID 1483527) is (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
The InChIKey is MABXWBSJQBPTMD-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-15(2)7-11(19(3,17)18)12(16)8-4-5-9(13)10(14)6-8/h4-7H,1-3H3/b11-7-.
What are the key properties of (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
(Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one has a molecular weight of 322.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one is sourced from PubChem (CID 1483527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).