2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione

C19H12F7NO4S — CID 18006407

IUPAC2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N1C(=O)c2cccc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C19H12F7NO4S/c1-9-8-10(17(20,18(21,22)23)19(24,25)26)6-7-12(9)27-15(28)11-4-3-5-13(32(2,30)31)14(11)16(27)29/h3-8H,1-2H3
InChIKeyALOHHMBJEIQFDX-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.49
Rot. Bonds3

About 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione

2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione (PubChem CID 18006407) has the molecular formula C19H12F7NO4S and a molecular weight of 483.36 g/mol. Its IUPAC name is 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione
PubChem CID18006407
Molecular FormulaC19H12F7NO4S
Molecular Weight483.36 g/mol
Exact Mass483.04
IUPAC Name2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N1C(=O)c2cccc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C19H12F7NO4S/c1-9-8-10(17(20,18(21,22)23)19(24,25)26)6-7-12(9)27-15(28)11-4-3-5-13(32(2,30)31)14(11)16(27)29/h3-8H,1-2H3
InChIKeyALOHHMBJEIQFDX-UHFFFAOYSA-N
XLogP4.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.49
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-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione?
The IUPAC name of 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione (CID 18006407) is 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione?
The canonical SMILES for 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N1C(=O)c2cccc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione?
The InChIKey is ALOHHMBJEIQFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F7NO4S/c1-9-8-10(17(20,18(21,22)23)19(24,25)26)6-7-12(9)27-15(28)11-4-3-5-13(32(2,30)31)14(11)16(27)29/h3-8H,1-2H3.
What are the key properties of 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione?
2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione has a molecular weight of 483.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione is sourced from PubChem (CID 18006407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).