5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C15H13BrFNO2S — CID 19358311

IUPAC5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(Br)c(F)c3C2)cc1
InChIInChI=1S/C15H13BrFNO2S/c1-10-2-5-12(6-3-10)21(19,20)18-8-11-4-7-14(16)15(17)13(11)9-18/h2-7H,8-9H2,1H3
InChIKeyCIRKSPDOLAPIJF-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.60
Rot. Bonds2

About 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 19358311) has the molecular formula C15H13BrFNO2S and a molecular weight of 370.24 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID19358311
Molecular FormulaC15H13BrFNO2S
Molecular Weight370.24 g/mol
Exact Mass368.98
IUPAC Name5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(Br)c(F)c3C2)cc1
InChIInChI=1S/C15H13BrFNO2S/c1-10-2-5-12(6-3-10)21(19,20)18-8-11-4-7-14(16)15(17)13(11)9-18/h2-7H,8-9H2,1H3
InChIKeyCIRKSPDOLAPIJF-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 19358311) is 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3ccc(Br)c(F)c3C2)cc1.
What is the InChIKey of 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is CIRKSPDOLAPIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2S/c1-10-2-5-12(6-3-10)21(19,20)18-8-11-4-7-14(16)15(17)13(11)9-18/h2-7H,8-9H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 370.24 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 19358311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).