[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate

C14H11ClO5S2 — CID 2668491

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C14H11ClO5S2/c1-22(18,19)10-4-2-9(3-5-10)14(17)20-8-11(16)12-6-7-13(15)21-12/h2-7H,8H2,1H3
InChIKeyMJGSFYHFUZHMLQ-UHFFFAOYSA-N
MW358.82 g/mol
LogP2.84
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2668491) has the molecular formula C14H11ClO5S2 and a molecular weight of 358.82 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2668491
Molecular FormulaC14H11ClO5S2
Molecular Weight358.82 g/mol
Exact Mass357.97
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C14H11ClO5S2/c1-22(18,19)10-4-2-9(3-5-10)14(17)20-8-11(16)12-6-7-13(15)21-12/h2-7H,8H2,1H3
InChIKeyMJGSFYHFUZHMLQ-UHFFFAOYSA-N
XLogP2.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-(tert-butyl)-3-{[(4-chlorophenyl)sulfonyl]methyl}thiophene-2-carboxylate
CID 2739077
Benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester
CID 875199
Methyl 4-[(4-chlorophenyl)sulfonyl]-3-methylthiophene-2-carboxylate
CID 2778437
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2637529
5-Chloro-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylpyran-4-one
CID 44309740
2-(4-Chlorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 697556
4-Chlorobenzyl 2-thiophenecarboxylate
CID 574099
Phenacyl 3-methylthiophene-2-carboxylate
CID 2346602
Ethyl 3-(4-chlorophenyl)-5-methylthiothiophene-2-carboxylate
CID 474802
Ethyl 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2823745
Methyl 5-(2-chlorophenyl)-3-(chlorosulfonyl)thiophene-2-carboxylate
CID 73994850
[2-(3-Chlorophenyl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2357769

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2668491) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is MJGSFYHFUZHMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO5S2/c1-22(18,19)10-4-2-9(3-5-10)14(17)20-8-11(16)12-6-7-13(15)21-12/h2-7H,8H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 358.82 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2668491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).