2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one

C33H32O4S2 — CID 139926016

IUPAC2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)cc2)cc1
InChIInChI=1S/C33H32O4S2/c1-21-7-17-29(18-8-21)39(36,37)33(5,6)32(35)26-11-15-28(16-12-26)38-27-13-9-25(10-14-27)31(34)30-23(3)19-22(2)20-24(30)4/h7-20H,1-6H3
InChIKeyLQPWFQUMTVIANB-UHFFFAOYSA-N
MW556.75 g/mol
LogP7.74
Rot. Bonds8

About 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one

2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one (PubChem CID 139926016) has the molecular formula C33H32O4S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
PubChem CID139926016
Molecular FormulaC33H32O4S2
Molecular Weight556.75 g/mol
Exact Mass556.17
IUPAC Name2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)cc2)cc1
InChIInChI=1S/C33H32O4S2/c1-21-7-17-29(18-8-21)39(36,37)33(5,6)32(35)26-11-15-28(16-12-26)38-27-13-9-25(10-14-27)31(34)30-23(3)19-22(2)20-24(30)4/h7-20H,1-6H3
InChIKeyLQPWFQUMTVIANB-UHFFFAOYSA-N
XLogP7.74
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one (CID 139926016) is 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The InChIKey is LQPWFQUMTVIANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O4S2/c1-21-7-17-29(18-8-21)39(36,37)33(5,6)32(35)26-11-15-28(16-12-26)38-27-13-9-25(10-14-27)31(34)30-23(3)19-22(2)20-24(30)4/h7-20H,1-6H3.
What are the key properties of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one has a molecular weight of 556.75 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one is sourced from PubChem (CID 139926016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).