5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran

C17H15IO3S — CID 123689124

IUPAC5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran
SMILESCc1ccc(S(=O)(=O)c2c(C)oc3c(C)cc(I)cc23)cc1
InChIInChI=1S/C17H15IO3S/c1-10-4-6-14(7-5-10)22(19,20)17-12(3)21-16-11(2)8-13(18)9-15(16)17/h4-9H,1-3H3
InChIKeyGLFYNNXJQCTFIV-UHFFFAOYSA-N
MW426.28 g/mol
LogP4.80
Rot. Bonds2

About 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran

5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran (PubChem CID 123689124) has the molecular formula C17H15IO3S and a molecular weight of 426.28 g/mol. Its IUPAC name is 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran.

Molecular Properties

Compound Name5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran
PubChem CID123689124
Molecular FormulaC17H15IO3S
Molecular Weight426.28 g/mol
Exact Mass425.98
IUPAC Name5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran
SMILESCc1ccc(S(=O)(=O)c2c(C)oc3c(C)cc(I)cc23)cc1
InChIInChI=1S/C17H15IO3S/c1-10-4-6-14(7-5-10)22(19,20)17-12(3)21-16-11(2)8-13(18)9-15(16)17/h4-9H,1-3H3
InChIKeyGLFYNNXJQCTFIV-UHFFFAOYSA-N
XLogP4.80
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)sulfonyl-5-iodo-2-methyl-1-benzofuran
CID 90874732
3-(2-fluorophenyl)sulfonyl-2,5,7-trimethyl-1-benzofuran
CID 139086545
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
CID 23906466
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
9-methyl-10-(4-methylphenyl)sulfonylanthracene
CID 163541913
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran?
The IUPAC name of 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran (CID 123689124) is 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran.
What is the SMILES notation for 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran?
The canonical SMILES for 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran is Cc1ccc(S(=O)(=O)c2c(C)oc3c(C)cc(I)cc23)cc1.
What is the InChIKey of 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran?
The InChIKey is GLFYNNXJQCTFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO3S/c1-10-4-6-14(7-5-10)22(19,20)17-12(3)21-16-11(2)8-13(18)9-15(16)17/h4-9H,1-3H3.
What are the key properties of 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran?
5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran has a molecular weight of 426.28 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran is sourced from PubChem (CID 123689124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).