1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone

C19H15ClO3S2 — CID 23372680

IUPAC1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H15ClO3S2/c1-12(21)18-11-17(13-5-9-16(10-6-13)25(2,22)23)19(24-18)14-3-7-15(20)8-4-14/h3-11H,1-2H3
InChIKeyWMDJWCVIPXBCHE-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.34
Rot. Bonds4

About 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone

1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone (PubChem CID 23372680) has the molecular formula C19H15ClO3S2 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone
PubChem CID23372680
Molecular FormulaC19H15ClO3S2
Molecular Weight390.91 g/mol
Exact Mass390.02
IUPAC Name1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H15ClO3S2/c1-12(21)18-11-17(13-5-9-16(10-6-13)25(2,22)23)19(24-18)14-3-7-15(20)8-4-14/h3-11H,1-2H3
InChIKeyWMDJWCVIPXBCHE-UHFFFAOYSA-N
XLogP5.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone (CID 23372680) is 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone is CC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone?
The InChIKey is WMDJWCVIPXBCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO3S2/c1-12(21)18-11-17(13-5-9-16(10-6-13)25(2,22)23)19(24-18)14-3-7-15(20)8-4-14/h3-11H,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone?
1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone has a molecular weight of 390.91 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 23372680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).