2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione

C17H14FNO4S — CID 11175434

IUPAC2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione
SMILESCOc1ccc(S(=O)C(F)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14FNO4S/c1-23-11-6-8-12(9-7-11)24(22)15(18)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3
InChIKeyZZVWGNHAUYXCHN-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.39
Rot. Bonds5

About 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione

2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione (PubChem CID 11175434) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione
PubChem CID11175434
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione
SMILESCOc1ccc(S(=O)C(F)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14FNO4S/c1-23-11-6-8-12(9-7-11)24(22)15(18)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3
InChIKeyZZVWGNHAUYXCHN-UHFFFAOYSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione (CID 11175434) is 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione is COc1ccc(S(=O)C(F)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione?
The InChIKey is ZZVWGNHAUYXCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-23-11-6-8-12(9-7-11)24(22)15(18)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3.
What are the key properties of 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione?
2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione has a molecular weight of 347.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione is sourced from PubChem (CID 11175434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).