[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C14H9ClF2O5S2 — CID 2547490

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H9ClF2O5S2/c15-12-6-5-11(23-12)10(18)7-22-13(19)8-1-3-9(4-2-8)24(20,21)14(16)17/h1-6,14H,7H2
InChIKeyVDRLSDAKXWSHNZ-UHFFFAOYSA-N
MW394.80 g/mol
LogP3.44
Rot. Bonds6

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

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2547490) has the molecular formula C14H9ClF2O5S2 and a molecular weight of 394.80 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2547490
Molecular FormulaC14H9ClF2O5S2
Molecular Weight394.80 g/mol
Exact Mass393.95
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H9ClF2O5S2/c15-12-6-5-11(23-12)10(18)7-22-13(19)8-1-3-9(4-2-8)24(20,21)14(16)17/h1-6,14H,7H2
InChIKeyVDRLSDAKXWSHNZ-UHFFFAOYSA-N
XLogP3.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2637529
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668491
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6157835
2-(4-Chlorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 697556
Methyl 5-(2-chlorophenyl)-3-(chlorosulfonyl)thiophene-2-carboxylate
CID 73994850
[2-(3-Chlorophenyl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2357769
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate
CID 2424757
Benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate
CID 22086164
[1-(2-Chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate
CID 155936277
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2412824
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2412872
(2,6-Dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2499505

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2547490) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is VDRLSDAKXWSHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O5S2/c15-12-6-5-11(23-12)10(18)7-22-13(19)8-1-3-9(4-2-8)24(20,21)14(16)17/h1-6,14H,7H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 394.80 g/mol, XLogP of 3.44, 6 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-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2547490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).