3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran

C20H19ClO3S — CID 154455309

IUPAC3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran
SMILESCC1=CC=C(c2ccc(C)c(Cl)c2)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C20H19ClO3S/c1-13-4-6-16(12-19(13)21)18-11-5-14(2)24-20(18)15-7-9-17(10-8-15)25(3,22)23/h4-12,20H,1-3H3
InChIKeyPEMFJUWBKGBFRC-UHFFFAOYSA-N
MW374.89 g/mol
LogP5.11
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran

3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran (PubChem CID 154455309) has the molecular formula C20H19ClO3S and a molecular weight of 374.89 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran
PubChem CID154455309
Molecular FormulaC20H19ClO3S
Molecular Weight374.89 g/mol
Exact Mass374.07
IUPAC Name3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran
SMILESCC1=CC=C(c2ccc(C)c(Cl)c2)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C20H19ClO3S/c1-13-4-6-16(12-19(13)21)18-11-5-14(2)24-20(18)15-7-9-17(10-8-15)25(3,22)23/h4-12,20H,1-3H3
InChIKeyPEMFJUWBKGBFRC-UHFFFAOYSA-N
XLogP5.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.89
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran
CID 67011858
2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370458
2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917259
2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701532
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
N-(3-chloro-4-methylphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771339
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
3-(3-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-oxazolidine
CID 110740254
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide
CID 118632595
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran (CID 154455309) is 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran is CC1=CC=C(c2ccc(C)c(Cl)c2)C(c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran?
The InChIKey is PEMFJUWBKGBFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO3S/c1-13-4-6-16(12-19(13)21)18-11-5-14(2)24-20(18)15-7-9-17(10-8-15)25(3,22)23/h4-12,20H,1-3H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran?
3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran has a molecular weight of 374.89 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6-methyl-2-(4-methylsulfonylphenyl)-2H-pyran is sourced from PubChem (CID 154455309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).