1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one

C30H26O4S2 — CID 22019766

IUPAC1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H26O4S2/c1-21-9-19-27(20-10-21)36(33,34)30(2,3)29(32)24-13-17-26(18-14-24)35-25-15-11-23(12-16-25)28(31)22-7-5-4-6-8-22/h4-20H,1-3H3
InChIKeyJZKPKNSYAHAKJY-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.81
Rot. Bonds8

About 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one

1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 22019766) has the molecular formula C30H26O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID22019766
Molecular FormulaC30H26O4S2
Molecular Weight514.67 g/mol
Exact Mass514.13
IUPAC Name1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H26O4S2/c1-21-9-19-27(20-10-21)36(33,34)30(2,3)29(32)24-13-17-26(18-14-24)35-25-15-11-23(12-16-25)28(31)22-7-5-4-6-8-22/h4-20H,1-3H3
InChIKeyJZKPKNSYAHAKJY-UHFFFAOYSA-N
XLogP6.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one (CID 22019766) is 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is JZKPKNSYAHAKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4S2/c1-21-9-19-27(20-10-21)36(33,34)30(2,3)29(32)24-13-17-26(18-14-24)35-25-15-11-23(12-16-25)28(31)22-7-5-4-6-8-22/h4-20H,1-3H3.
What are the key properties of 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 514.67 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoylphenyl)sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 22019766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).