1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene

C17H20O4S2 — CID 1483198

IUPAC1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
InChIKeyCLTWZERGIYDXHV-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.94
Rot. Bonds6

About 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene

1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene (PubChem CID 1483198) has the molecular formula C17H20O4S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene
PubChem CID1483198
Molecular FormulaC17H20O4S2
Molecular Weight352.48 g/mol
Exact Mass352.08
IUPAC Name1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
InChIKeyCLTWZERGIYDXHV-UHFFFAOYSA-N
XLogP2.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene (CID 1483198) is 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene is Cc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene?
The InChIKey is CLTWZERGIYDXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene?
1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene has a molecular weight of 352.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene is sourced from PubChem (CID 1483198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).