2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione

C38H29BrF6N2O8S2 — CID 167581777

IUPAC2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione
SMILESCOc1cccc(S(=O)(=O)C(F)(F)/C(F)=C/CN2C(=O)c3ccccc3C2=O)c1.COc1cccc(S)c1.O=C1c2ccccc2C(=O)N1C/C=C(\F)C(F)(F)Br
InChIInChI=1S/C19H14F3NO5S.C12H7BrF3NO2.C7H8OS/c1-28-12-5-4-6-13(11-12)29(26,27)19(21,22)16(20)9-10-23-17(24)14-7-2-3-8-15(14)18(23)25;13-12(15,16)9(14)5-6-17-10(18)7-3-1-2-4-8(7)11(17)19;1-8-6-3-2-4-7(9)5-6/h2-9,11H,10H2,1H3;1-5H,6H2;2-5,9H,1H3/b16-9-;9-5-;
InChIKeyHGPNVIGQDCFMDS-HWCOAHNHSA-N
MW899.68 g/mol
LogP8.32
Rot. Bonds10

About 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione

2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione (PubChem CID 167581777) has the molecular formula C38H29BrF6N2O8S2 and a molecular weight of 899.68 g/mol. Its IUPAC name is 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione
PubChem CID167581777
Molecular FormulaC38H29BrF6N2O8S2
Molecular Weight899.68 g/mol
Exact Mass898.05
IUPAC Name2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione
SMILESCOc1cccc(S(=O)(=O)C(F)(F)/C(F)=C/CN2C(=O)c3ccccc3C2=O)c1.COc1cccc(S)c1.O=C1c2ccccc2C(=O)N1C/C=C(\F)C(F)(F)Br
InChIInChI=1S/C19H14F3NO5S.C12H7BrF3NO2.C7H8OS/c1-28-12-5-4-6-13(11-12)29(26,27)19(21,22)16(20)9-10-23-17(24)14-7-2-3-8-15(14)18(23)25;13-12(15,16)9(14)5-6-17-10(18)7-3-1-2-4-8(7)11(17)19;1-8-6-3-2-4-7(9)5-6/h2-9,11H,10H2,1H3;1-5H,6H2;2-5,9H,1H3/b16-9-;9-5-;
InChIKeyHGPNVIGQDCFMDS-HWCOAHNHSA-N
XLogP8.32
TPSA127.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.68
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione
CID 175209910
(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-en-1-amine
CID 155585083
2-[(E)-2-fluoro-5-(3-methoxyphenyl)pent-2-enyl]isoindole-1,3-dione
CID 66983318
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
ethane;3-methoxybenzenethiol;methoxymethane
CID 91142132
2-[2-(3-methoxy-N-methylanilino)ethyl]isoindole-1,3-dione
CID 131850985
3-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)-N-methylpropanamide
CID 100772639
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
CID 121008646
2-[(3,5-dimethoxyphenoxy)methyl]isoindole-1,3-dione
CID 10852650
3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione (CID 167581777) is 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione is COc1cccc(S(=O)(=O)C(F)(F)/C(F)=C/CN2C(=O)c3ccccc3C2=O)c1.COc1cccc(S)c1.O=C1c2ccccc2C(=O)N1C/C=C(\F)C(F)(F)Br.
What is the InChIKey of 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione?
The InChIKey is HGPNVIGQDCFMDS-HWCOAHNHSA-N. The full InChI is InChI=1S/C19H14F3NO5S.C12H7BrF3NO2.C7H8OS/c1-28-12-5-4-6-13(11-12)29(26,27)19(21,22)16(20)9-10-23-17(24)14-7-2-3-8-15(14)18(23)25;13-12(15,16)9(14)5-6-17-10(18)7-3-1-2-4-8(7)11(17)19;1-8-6-3-2-4-7(9)5-6/h2-9,11H,10H2,1H3;1-5H,6H2;2-5,9H,1H3/b16-9-;9-5-;.
What are the key properties of 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione?
2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione has a molecular weight of 899.68 g/mol, XLogP of 8.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-bromo-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione;3-methoxybenzenethiol;2-[(Z)-3,4,4-trifluoro-4-(3-methoxyphenyl)sulfonylbut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 167581777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).