1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene

C23H21FO5S2 — CID 44519315

IUPAC1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene
SMILESC=C[C@@H](c1cccc(OC)c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-3-22(18-11-10-12-19(17-18)29-2)23(24,30(25,26)20-13-6-4-7-14-20)31(27,28)21-15-8-5-9-16-21/h3-17,22H,1H2,2H3/t22-/m0/s1
InChIKeyVIYKROGVQHBBLS-QFIPXVFZSA-N
MW460.55 g/mol
LogP4.54
Rot. Bonds8

About 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene

1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene (PubChem CID 44519315) has the molecular formula C23H21FO5S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene
PubChem CID44519315
Molecular FormulaC23H21FO5S2
Molecular Weight460.55 g/mol
Exact Mass460.08
IUPAC Name1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene
SMILESC=C[C@@H](c1cccc(OC)c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-3-22(18-11-10-12-19(17-18)29-2)23(24,30(25,26)20-13-6-4-7-14-20)31(27,28)21-15-8-5-9-16-21/h3-17,22H,1H2,2H3/t22-/m0/s1
InChIKeyVIYKROGVQHBBLS-QFIPXVFZSA-N
XLogP4.54
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
3-(3,4-Dimethoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394285
2-Fluoro-1-methoxy-4-[2-[4-(methylsulfonyl)phenyl]phenyl]benzene
CID 10546170
US9771320, Example 127
CID 118220718
US9771320, Example 137
CID 118220762
US9771320, Example 138
CID 118220782
US9771320, Example 91
CID 118220829

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene?
The IUPAC name of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene (CID 44519315) is 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene.
What is the SMILES notation for 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene?
The canonical SMILES for 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene is C=C[C@@H](c1cccc(OC)c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene?
The InChIKey is VIYKROGVQHBBLS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21FO5S2/c1-3-22(18-11-10-12-19(17-18)29-2)23(24,30(25,26)20-13-6-4-7-14-20)31(27,28)21-15-8-5-9-16-21/h3-17,22H,1H2,2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene?
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene has a molecular weight of 460.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene is sourced from PubChem (CID 44519315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).