2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione

C44H32F6N2O8S3 — CID 167590985

IUPAC2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(COc2ccccc2SC(F)(F)/C(F)=C/CN2C(=O)c3ccccc3C2=O)cc1.O=C1c2ccccc2C(=O)N1C/C=C(\F)C(F)(F)Sc1ccccc1O
InChIInChI=1S/C26H20F3NO5S2.C18H12F3NO3S/c1-37(33,34)18-12-10-17(11-13-18)16-35-21-8-4-5-9-22(21)36-26(28,29)23(27)14-15-30-24(31)19-6-2-3-7-20(19)25(30)32;19-15(18(20,21)26-14-8-4-3-7-13(14)23)9-10-22-16(24)11-5-1-2-6-12(11)17(22)25/h2-14H,15-16H2,1H3;1-9,23H,10H2/b23-14-;15-9-
InChIKeyIKXFBOYSHFWKCV-ZTQVIJEVSA-N
MW926.94 g/mol
LogP9.73
Rot. Bonds14

About 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione

2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione (PubChem CID 167590985) has the molecular formula C44H32F6N2O8S3 and a molecular weight of 926.94 g/mol. Its IUPAC name is 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione
PubChem CID167590985
Molecular FormulaC44H32F6N2O8S3
Molecular Weight926.94 g/mol
Exact Mass926.12
IUPAC Name2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(COc2ccccc2SC(F)(F)/C(F)=C/CN2C(=O)c3ccccc3C2=O)cc1.O=C1c2ccccc2C(=O)N1C/C=C(\F)C(F)(F)Sc1ccccc1O
InChIInChI=1S/C26H20F3NO5S2.C18H12F3NO3S/c1-37(33,34)18-12-10-17(11-13-18)16-35-21-8-4-5-9-22(21)36-26(28,29)23(27)14-15-30-24(31)19-6-2-3-7-20(19)25(30)32;19-15(18(20,21)26-14-8-4-3-7-13(14)23)9-10-22-16(24)11-5-1-2-6-12(11)17(22)25/h2-14H,15-16H2,1H3;1-9,23H,10H2/b23-14-;15-9-
InChIKeyIKXFBOYSHFWKCV-ZTQVIJEVSA-N
XLogP9.73
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.94
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione (CID 167590985) is 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(COc2ccccc2SC(F)(F)/C(F)=C/CN2C(=O)c3ccccc3C2=O)cc1.O=C1c2ccccc2C(=O)N1C/C=C(\F)C(F)(F)Sc1ccccc1O.
What is the InChIKey of 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione?
The InChIKey is IKXFBOYSHFWKCV-ZTQVIJEVSA-N. The full InChI is InChI=1S/C26H20F3NO5S2.C18H12F3NO3S/c1-37(33,34)18-12-10-17(11-13-18)16-35-21-8-4-5-9-22(21)36-26(28,29)23(27)14-15-30-24(31)19-6-2-3-7-20(19)25(30)32;19-15(18(20,21)26-14-8-4-3-7-13(14)23)9-10-22-16(24)11-5-1-2-6-12(11)17(22)25/h2-14H,15-16H2,1H3;1-9,23H,10H2/b23-14-;15-9-.
What are the key properties of 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione?
2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione has a molecular weight of 926.94 g/mol, XLogP of 9.73, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3,4,4-trifluoro-4-(2-hydroxyphenyl)sulfanylbut-2-enyl]isoindole-1,3-dione;2-[(Z)-3,4,4-trifluoro-4-[2-[(4-methylsulfonylphenyl)methoxy]phenyl]sulfanylbut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 167590985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).