[5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol

C12H15Cl2NO4S — CID 44602020

IUPAC[5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol
SMILESO=S1(=O)CCOC(CO)CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO4S/c13-11-2-1-9(5-12(11)14)6-15-7-10(8-16)19-3-4-20(15,17)18/h1-2,5,10,16H,3-4,6-8H2
InChIKeyUBZNCIOPQJPYPX-UHFFFAOYSA-N
MW340.23 g/mol
LogP1.52
Rot. Bonds3

About [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol

[5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol (PubChem CID 44602020) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol.

Molecular Properties

Compound Name[5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol
PubChem CID44602020
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name[5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol
SMILESO=S1(=O)CCOC(CO)CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO4S/c13-11-2-1-9(5-12(11)14)6-15-7-10(8-16)19-3-4-20(15,17)18/h1-2,5,10,16H,3-4,6-8H2
InChIKeyUBZNCIOPQJPYPX-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol?
The IUPAC name of [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol (CID 44602020) is [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol.
What is the SMILES notation for [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol?
The canonical SMILES for [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol is O=S1(=O)CCOC(CO)CN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol?
The InChIKey is UBZNCIOPQJPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c13-11-2-1-9(5-12(11)14)6-15-7-10(8-16)19-3-4-20(15,17)18/h1-2,5,10,16H,3-4,6-8H2.
What are the key properties of [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol?
[5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol has a molecular weight of 340.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol is sourced from PubChem (CID 44602020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).