3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid

C11H7Cl2NO4S — CID 113427881

IUPAC3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(N2C(=O)CSCC2=O)c(Cl)c1
InChIInChI=1S/C11H7Cl2NO4S/c12-6-1-5(11(17)18)2-7(13)10(6)14-8(15)3-19-4-9(14)16/h1-2H,3-4H2,(H,17,18)
InChIKeyGWDHFARBINDJKV-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.30
Rot. Bonds2

About 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid

3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid (PubChem CID 113427881) has the molecular formula C11H7Cl2NO4S and a molecular weight of 320.15 g/mol. Its IUPAC name is 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid
PubChem CID113427881
Molecular FormulaC11H7Cl2NO4S
Molecular Weight320.15 g/mol
Exact Mass318.95
IUPAC Name3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(N2C(=O)CSCC2=O)c(Cl)c1
InChIInChI=1S/C11H7Cl2NO4S/c12-6-1-5(11(17)18)2-7(13)10(6)14-8(15)3-19-4-9(14)16/h1-2H,3-4H2,(H,17,18)
InChIKeyGWDHFARBINDJKV-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid (CID 113427881) is 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid is O=C(O)c1cc(Cl)c(N2C(=O)CSCC2=O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid?
The InChIKey is GWDHFARBINDJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO4S/c12-6-1-5(11(17)18)2-7(13)10(6)14-8(15)3-19-4-9(14)16/h1-2H,3-4H2,(H,17,18).
What are the key properties of 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid?
3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid has a molecular weight of 320.15 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3,5-dioxothiomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 113427881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).