1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione

C31H38Cl2O11S2 — CID 160644230

IUPAC1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione
SMILESCCOC=C(C(C)=O)C(=O)c1ccc(S(=O)(=O)CC)c(OCC)c1Cl.CCOc1c(S(=O)(=O)CC)ccc(C(=O)CC(C)=O)c1Cl
InChIInChI=1S/C17H21ClO6S.C14H17ClO5S/c1-5-23-10-13(11(4)19)16(20)12-8-9-14(25(21,22)7-3)17(15(12)18)24-6-2;1-4-20-14-12(21(18,19)5-2)7-6-10(13(14)15)11(17)8-9(3)16/h8-10H,5-7H2,1-4H3;6-7H,4-5,8H2,1-3H3
InChIKeyRJOOBJHAXIOERH-UHFFFAOYSA-N
MW721.67 g/mol
LogP5.92
Rot. Bonds16

About 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione

1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione (PubChem CID 160644230) has the molecular formula C31H38Cl2O11S2 and a molecular weight of 721.67 g/mol. Its IUPAC name is 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione
PubChem CID160644230
Molecular FormulaC31H38Cl2O11S2
Molecular Weight721.67 g/mol
Exact Mass720.12
IUPAC Name1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione
SMILESCCOC=C(C(C)=O)C(=O)c1ccc(S(=O)(=O)CC)c(OCC)c1Cl.CCOc1c(S(=O)(=O)CC)ccc(C(=O)CC(C)=O)c1Cl
InChIInChI=1S/C17H21ClO6S.C14H17ClO5S/c1-5-23-10-13(11(4)19)16(20)12-8-9-14(25(21,22)7-3)17(15(12)18)24-6-2;1-4-20-14-12(21(18,19)5-2)7-6-10(13(14)15)11(17)8-9(3)16/h8-10H,5-7H2,1-4H3;6-7H,4-5,8H2,1-3H3
InChIKeyRJOOBJHAXIOERH-UHFFFAOYSA-N
XLogP5.92
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
The IUPAC name of 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione (CID 160644230) is 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione.
What is the SMILES notation for 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
The canonical SMILES for 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione is CCOC=C(C(C)=O)C(=O)c1ccc(S(=O)(=O)CC)c(OCC)c1Cl.CCOc1c(S(=O)(=O)CC)ccc(C(=O)CC(C)=O)c1Cl.
What is the InChIKey of 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
The InChIKey is RJOOBJHAXIOERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO6S.C14H17ClO5S/c1-5-23-10-13(11(4)19)16(20)12-8-9-14(25(21,22)7-3)17(15(12)18)24-6-2;1-4-20-14-12(21(18,19)5-2)7-6-10(13(14)15)11(17)8-9(3)16/h8-10H,5-7H2,1-4H3;6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione has a molecular weight of 721.67 g/mol, XLogP of 5.92, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione is sourced from PubChem (CID 160644230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).