1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene

C18H22O2S — CID 70410777

IUPAC1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
SMILESCc1ccc(CCS(=O)(=O)CCc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O2S/c1-15-3-7-17(8-4-15)11-13-21(19,20)14-12-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyVJTMEZALCMTAIW-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.50
Rot. Bonds6

About 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene

1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene (PubChem CID 70410777) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
PubChem CID70410777
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
SMILESCc1ccc(CCS(=O)(=O)CCc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O2S/c1-15-3-7-17(8-4-15)11-13-21(19,20)14-12-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyVJTMEZALCMTAIW-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-methyl-4-(2-methylsulfonylethyl)benzene
CID 143460144
1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane
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4-[2-(4-methylphenyl)sulfonylethyl]phenol
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methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
3-[2-(4-methylphenyl)ethylsulfonyl]azetidine
CID 115070382
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
CID 105103997
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
4-methyl-1-[2-(4-methylphenyl)ethylsulfonyl]piperidine
CID 142176904
4-(2-ethylsulfonylethyl)pyridine
CID 59155282
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene?
The IUPAC name of 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene (CID 70410777) is 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene is Cc1ccc(CCS(=O)(=O)CCc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene?
The InChIKey is VJTMEZALCMTAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-15-3-7-17(8-4-15)11-13-21(19,20)14-12-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene?
1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene has a molecular weight of 302.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene is sourced from PubChem (CID 70410777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).