2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one

C30H24FNO5S2 — CID 44519822

IUPAC2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one
SMILESC=C[C@@H](c1ccc(N2Cc3ccccc3C2=O)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H24FNO5S2/c1-2-28(22-17-19-24(20-18-22)32-21-23-11-9-10-16-27(23)29(32)33)30(31,38(34,35)25-12-5-3-6-13-25)39(36,37)26-14-7-4-8-15-26/h2-20,28H,1,21H2/t28-/m0/s1
InChIKeyMPWNOVLIFADWFP-NDEPHWFRSA-N
MW561.66 g/mol
LogP5.69
Rot. Bonds8

About 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one

2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 44519822) has the molecular formula C30H24FNO5S2 and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID44519822
Molecular FormulaC30H24FNO5S2
Molecular Weight561.66 g/mol
Exact Mass561.11
IUPAC Name2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one
SMILESC=C[C@@H](c1ccc(N2Cc3ccccc3C2=O)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H24FNO5S2/c1-2-28(22-17-19-24(20-18-22)32-21-23-11-9-10-16-27(23)29(32)33)30(31,38(34,35)25-12-5-3-6-13-25)39(36,37)26-14-7-4-8-15-26/h2-20,28H,1,21H2/t28-/m0/s1
InChIKeyMPWNOVLIFADWFP-NDEPHWFRSA-N
XLogP5.69
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one (CID 44519822) is 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one is C=C[C@@H](c1ccc(N2Cc3ccccc3C2=O)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is MPWNOVLIFADWFP-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H24FNO5S2/c1-2-28(22-17-19-24(20-18-22)32-21-23-11-9-10-16-27(23)29(32)33)30(31,38(34,35)25-12-5-3-6-13-25)39(36,37)26-14-7-4-8-15-26/h2-20,28H,1,21H2/t28-/m0/s1.
What are the key properties of 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one?
2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 561.66 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 44519822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).