3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one

C22H19ClO3S — CID 4140590

IUPAC3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C22H19ClO3S/c1-16-11-13-18(14-12-16)27(25,26)22(19-9-5-6-10-20(19)23)15-21(24)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3
InChIKeyQQNUGZJKIFNWSW-UHFFFAOYSA-N
MW398.91 g/mol
LogP5.44
Rot. Bonds6

About 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one

3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one (PubChem CID 4140590) has the molecular formula C22H19ClO3S and a molecular weight of 398.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
PubChem CID4140590
Molecular FormulaC22H19ClO3S
Molecular Weight398.91 g/mol
Exact Mass398.07
IUPAC Name3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C22H19ClO3S/c1-16-11-13-18(14-12-16)27(25,26)22(19-9-5-6-10-20(19)23)15-21(24)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3
InChIKeyQQNUGZJKIFNWSW-UHFFFAOYSA-N
XLogP5.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
The IUPAC name of 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one (CID 4140590) is 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one is Cc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
The InChIKey is QQNUGZJKIFNWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO3S/c1-16-11-13-18(14-12-16)27(25,26)22(19-9-5-6-10-20(19)23)15-21(24)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one has a molecular weight of 398.91 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one is sourced from PubChem (CID 4140590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).