1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene

C15H15IO3S — CID 21183140

IUPAC1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene
SMILESCOc1ccccc1-c1c(S(C)(=O)=O)ccc(I)c1C
InChIInChI=1S/C15H15IO3S/c1-10-12(16)8-9-14(20(3,17)18)15(10)11-6-4-5-7-13(11)19-2/h4-9H,1-3H3
InChIKeyDIIPBHGNGJOHSK-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.68
Rot. Bonds3

About 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene

1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene (PubChem CID 21183140) has the molecular formula C15H15IO3S and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene
PubChem CID21183140
Molecular FormulaC15H15IO3S
Molecular Weight402.25 g/mol
Exact Mass401.98
IUPAC Name1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene
SMILESCOc1ccccc1-c1c(S(C)(=O)=O)ccc(I)c1C
InChIInChI=1S/C15H15IO3S/c1-10-12(16)8-9-14(20(3,17)18)15(10)11-6-4-5-7-13(11)19-2/h4-9H,1-3H3
InChIKeyDIIPBHGNGJOHSK-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene?
The IUPAC name of 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene (CID 21183140) is 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene is COc1ccccc1-c1c(S(C)(=O)=O)ccc(I)c1C.
What is the InChIKey of 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene?
The InChIKey is DIIPBHGNGJOHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO3S/c1-10-12(16)8-9-14(20(3,17)18)15(10)11-6-4-5-7-13(11)19-2/h4-9H,1-3H3.
What are the key properties of 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene?
1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene has a molecular weight of 402.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 21183140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).