1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene

C36H39FO4S2 — CID 134939295

IUPAC1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(/C=C/[C@@H](c2ccc(CC(C)C)cc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H39FO4S2/c1-27(2)25-30-17-15-29(16-18-30)21-24-35(32-22-19-31(20-23-32)26-28(3)4)36(37,42(38,39)33-11-7-5-8-12-33)43(40,41)34-13-9-6-10-14-34/h5-24,27-28,35H,25-26H2,1-4H3/b24-21+/t35-/m0/s1
InChIKeyQBMBQMKZGFOAHR-ATAXIRLASA-N
MW618.84 g/mol
LogP8.45
Rot. Bonds12

About 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene

1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene (PubChem CID 134939295) has the molecular formula C36H39FO4S2 and a molecular weight of 618.84 g/mol. Its IUPAC name is 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene
PubChem CID134939295
Molecular FormulaC36H39FO4S2
Molecular Weight618.84 g/mol
Exact Mass618.23
IUPAC Name1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(/C=C/[C@@H](c2ccc(CC(C)C)cc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H39FO4S2/c1-27(2)25-30-17-15-29(16-18-30)21-24-35(32-22-19-31(20-23-32)26-28(3)4)36(37,42(38,39)33-11-7-5-8-12-33)43(40,41)34-13-9-6-10-14-34/h5-24,27-28,35H,25-26H2,1-4H3/b24-21+/t35-/m0/s1
InChIKeyQBMBQMKZGFOAHR-ATAXIRLASA-N
XLogP8.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene (CID 134939295) is 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene is CC(C)Cc1ccc(/C=C/[C@@H](c2ccc(CC(C)C)cc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene?
The InChIKey is QBMBQMKZGFOAHR-ATAXIRLASA-N. The full InChI is InChI=1S/C36H39FO4S2/c1-27(2)25-30-17-15-29(16-18-30)21-24-35(32-22-19-31(20-23-32)26-28(3)4)36(37,42(38,39)33-11-7-5-8-12-33)43(40,41)34-13-9-6-10-14-34/h5-24,27-28,35H,25-26H2,1-4H3/b24-21+/t35-/m0/s1.
What are the key properties of 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene?
1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene has a molecular weight of 618.84 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]but-1-enyl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 134939295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).