1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene

C16H18O3S — CID 23017924

IUPAC1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
SMILESCc1cc(C)cc(COc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H18O3S/c1-12-8-13(2)10-14(9-12)11-19-15-4-6-16(7-5-15)20(3,17)18/h4-10H,11H2,1-3H3
InChIKeyMJTJELRABFSQAQ-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.29
Rot. Bonds4

About 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene

1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene (PubChem CID 23017924) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
PubChem CID23017924
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
SMILESCc1cc(C)cc(COc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H18O3S/c1-12-8-13(2)10-14(9-12)11-19-15-4-6-16(7-5-15)20(3,17)18/h4-10H,11H2,1-3H3
InChIKeyMJTJELRABFSQAQ-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-iodophenoxy)methyl]-3,5-dimethylbenzene
CID 60644543
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline
CID 158657006
5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 51202671
methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 78933049
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 78930281
N-methyl-5-[(4-methylsulfonylphenoxy)methyl]pyridin-2-amine
CID 62193963
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 89484262
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
1-[4-[[4-(methoxymethyl)phenyl]methoxy]phenyl]sulfonyl-4-methylbenzene
CID 176847126
4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 54911327

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene (CID 23017924) is 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene is Cc1cc(C)cc(COc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene?
The InChIKey is MJTJELRABFSQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12-8-13(2)10-14(9-12)11-19-15-4-6-16(7-5-15)20(3,17)18/h4-10H,11H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene?
1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene has a molecular weight of 290.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene is sourced from PubChem (CID 23017924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).