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

C34H34O6S3 — CID 57301616

IUPAC2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)C(C)(C)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H34O6S3/c1-23-7-19-29(20-8-23)42(37,38)33(3,4)31(35)25-11-15-27(16-12-25)41-28-17-13-26(14-18-28)32(36)34(5,6)43(39,40)30-21-9-24(2)10-22-30/h7-22H,1-6H3
InChIKeyYCNAEKSPAMHKOW-UHFFFAOYSA-N
MW634.84 g/mol
LogP7.33
Rot. Bonds10

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

2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 57301616) has the molecular formula C34H34O6S3 and a molecular weight of 634.84 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID57301616
Molecular FormulaC34H34O6S3
Molecular Weight634.84 g/mol
Exact Mass634.15
IUPAC Name2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)C(C)(C)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H34O6S3/c1-23-7-19-29(20-8-23)42(37,38)33(3,4)31(35)25-11-15-27(16-12-25)41-28-17-13-26(14-18-28)32(36)34(5,6)43(39,40)30-21-9-24(2)10-22-30/h7-22H,1-6H3
InChIKeyYCNAEKSPAMHKOW-UHFFFAOYSA-N
XLogP7.33
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one (CID 57301616) is 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)C(C)(C)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is YCNAEKSPAMHKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6S3/c1-23-7-19-29(20-8-23)42(37,38)33(3,4)31(35)25-11-15-27(16-12-25)41-28-17-13-26(14-18-28)32(36)34(5,6)43(39,40)30-21-9-24(2)10-22-30/h7-22H,1-6H3.
What are the key properties of 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one?
2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 634.84 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 57301616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).