methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C17H9Cl2F9O7S2 — CID 167533577

About methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 167533577) has the molecular formula C17H9Cl2F9O7S2 and a molecular weight of 631.27 g/mol. Its IUPAC name is methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• PubChem CID: 167533577
• Molecular Formula: C17H9Cl2F9O7S2
• Molecular Weight: 631.27 g/mol
• Exact Mass: 629.90
• IUPAC Name: methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• SMILES: COC(=O)c1cc(Cl)c(C(F)(F)F)s1.COC(=O)c1cc(Cl)cs1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3O2S.C6H5ClO2S.C4F6O3/c1-13-6(12)4-2-3(8)5(14-4)7(9,10)11;1-9-6(8)5-2-4(7)3-10-5;5-3(6,7)1(11)13-2(12)4(8,9)10/h2H,1H3;2-3H,1H3
• InChIKey: AHDYRAOQLDKRRB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 95.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.27
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The IUPAC name of methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 167533577) is methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

What is the SMILES notation for methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The canonical SMILES for methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is COC(=O)c1cc(Cl)c(C(F)(F)F)s1.COC(=O)c1cc(Cl)cs1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The InChIKey is AHDYRAOQLDKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3O2S.C6H5ClO2S.C4F6O3/c1-13-6(12)4-2-3(8)5(14-4)7(9,10)11;1-9-6(8)5-2-4(7)3-10-5;5-3(6,7)1(11)13-2(12)4(8,9)10/h2H,1H3;2-3H,1H3;.

What are the key properties of methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 631.27 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chlorothiophene-2-carboxylate;methyl 4-chloro-5-(trifluoromethyl)thiophene-2-carboxylate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 167533577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).