2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one

C30H27FNO3S+ — CID 87600747

IUPAC2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one
SMILESCc1cc(F)ccc1-c1ccccc1C[N+]1(Cc2ccc(S(C)(=O)=O)cc2)Cc2ccccc2C1=O
InChIInChI=1S/C30H27FNO3S/c1-21-17-25(31)13-16-27(21)28-9-5-3-7-23(28)19-32(20-24-8-4-6-10-29(24)30(32)33)18-22-11-14-26(15-12-22)36(2,34)35/h3-17H,18-20H2,1-2H3/q+1
InChIKeyYRIFLZHDFZRGSD-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.08
Rot. Bonds6

About 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one

2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one (PubChem CID 87600747) has the molecular formula C30H27FNO3S+ and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one
PubChem CID87600747
Molecular FormulaC30H27FNO3S+
Molecular Weight500.62 g/mol
Exact Mass500.17
IUPAC Name2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one
SMILESCc1cc(F)ccc1-c1ccccc1C[N+]1(Cc2ccc(S(C)(=O)=O)cc2)Cc2ccccc2C1=O
InChIInChI=1S/C30H27FNO3S/c1-21-17-25(31)13-16-27(21)28-9-5-3-7-23(28)19-32(20-24-8-4-6-10-29(24)30(32)33)18-22-11-14-26(15-12-22)36(2,34)35/h3-17H,18-20H2,1-2H3/q+1
InChIKeyYRIFLZHDFZRGSD-UHFFFAOYSA-N
XLogP6.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one?
The IUPAC name of 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one (CID 87600747) is 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one?
The canonical SMILES for 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one is Cc1cc(F)ccc1-c1ccccc1C[N+]1(Cc2ccc(S(C)(=O)=O)cc2)Cc2ccccc2C1=O.
What is the InChIKey of 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one?
The InChIKey is YRIFLZHDFZRGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO3S/c1-21-17-25(31)13-16-27(21)28-9-5-3-7-23(28)19-32(20-24-8-4-6-10-29(24)30(32)33)18-22-11-14-26(15-12-22)36(2,34)35/h3-17H,18-20H2,1-2H3/q+1.
What are the key properties of 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one?
2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one has a molecular weight of 500.62 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 87600747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).