methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate

C13H11ClO4S2 — CID 2778437

IUPACmethyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H11ClO4S2/c1-8-11(7-19-12(8)13(15)18-2)20(16,17)10-5-3-9(14)4-6-10/h3-7H,1-2H3
InChIKeyQYCQNXGCCPPUIT-UHFFFAOYSA-N
MW330.81 g/mol
LogP3.33
Rot. Bonds3

About methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate

methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate (PubChem CID 2778437) has the molecular formula C13H11ClO4S2 and a molecular weight of 330.81 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate
PubChem CID2778437
Molecular FormulaC13H11ClO4S2
Molecular Weight330.81 g/mol
Exact Mass329.98
IUPAC Namemethyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H11ClO4S2/c1-8-11(7-19-12(8)13(15)18-2)20(16,17)10-5-3-9(14)4-6-10/h3-7H,1-2H3
InChIKeyQYCQNXGCCPPUIT-UHFFFAOYSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate (CID 2778437) is methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate?
The InChIKey is QYCQNXGCCPPUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4S2/c1-8-11(7-19-12(8)13(15)18-2)20(16,17)10-5-3-9(14)4-6-10/h3-7H,1-2H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate?
methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate has a molecular weight of 330.81 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfonyl-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2778437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).