1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene

C14H13ClO2S — CID 141198663

IUPAC1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene
SMILESCc1ccc(Cl)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C14H13ClO2S/c1-10-6-7-14(15)13(8-10)11-4-3-5-12(9-11)18(2,16)17/h3-9H,1-2H3
InChIKeyKIORHUNZVVJORT-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.72
Rot. Bonds2

About 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene

1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene (PubChem CID 141198663) has the molecular formula C14H13ClO2S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene
PubChem CID141198663
Molecular FormulaC14H13ClO2S
Molecular Weight280.78 g/mol
Exact Mass280.03
IUPAC Name1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene
SMILESCc1ccc(Cl)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C14H13ClO2S/c1-10-6-7-14(15)13(8-10)11-4-3-5-12(9-11)18(2,16)17/h3-9H,1-2H3
InChIKeyKIORHUNZVVJORT-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene?
The IUPAC name of 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene (CID 141198663) is 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene is Cc1ccc(Cl)c(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene?
The InChIKey is KIORHUNZVVJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S/c1-10-6-7-14(15)13(8-10)11-4-3-5-12(9-11)18(2,16)17/h3-9H,1-2H3.
What are the key properties of 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene?
1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene has a molecular weight of 280.78 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene is sourced from PubChem (CID 141198663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).