3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid

C11H6ClNO6S — CID 117215139

IUPAC3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)C1=CC(C(=O)Oc2ccc(Cl)cc2)=NS1(=O)=O
InChIInChI=1S/C11H6ClNO6S/c12-6-1-3-7(4-2-6)19-11(16)8-5-9(10(14)15)20(17,18)13-8/h1-5H,(H,14,15)
InChIKeyKXGQSMSEXZTURB-UHFFFAOYSA-N
MW315.69 g/mol
LogP1.00
Rot. Bonds3

About 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid

3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid (PubChem CID 117215139) has the molecular formula C11H6ClNO6S and a molecular weight of 315.69 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
PubChem CID117215139
Molecular FormulaC11H6ClNO6S
Molecular Weight315.69 g/mol
Exact Mass314.96
IUPAC Name3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)C1=CC(C(=O)Oc2ccc(Cl)cc2)=NS1(=O)=O
InChIInChI=1S/C11H6ClNO6S/c12-6-1-3-7(4-2-6)19-11(16)8-5-9(10(14)15)20(17,18)13-8/h1-5H,(H,14,15)
InChIKeyKXGQSMSEXZTURB-UHFFFAOYSA-N
XLogP1.00
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
CID 117215136
5-(3-hydroxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-3-carboxylic acid
CID 117218199
(4-chlorophenyl) 5-amino-1,1-dioxo-1,2-thiazole-4-carboxylate
CID 117213443
5-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-3-carboxylic acid
CID 117218200
5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
CID 117214774
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
(4-chlorophenyl) acridine-9-carboxylate
CID 609870
(4-chlorophenyl) acetate
CID 13410
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
4-(3,5-dichlorobenzoyl)oxybenzoic acid
CID 54854175
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid (CID 117215139) is 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid is O=C(O)C1=CC(C(=O)Oc2ccc(Cl)cc2)=NS1(=O)=O.
What is the InChIKey of 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The InChIKey is KXGQSMSEXZTURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO6S/c12-6-1-3-7(4-2-6)19-11(16)8-5-9(10(14)15)20(17,18)13-8/h1-5H,(H,14,15).
What are the key properties of 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid has a molecular weight of 315.69 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).