1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene

C30H27FO6S2 — CID 101401560

IUPAC1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
SMILESCOc1ccc(/C=C/[C@H](c2ccc(OC)cc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27FO6S2/c1-36-25-18-13-23(14-19-25)15-22-29(24-16-20-26(37-2)21-17-24)30(31,38(32,33)27-9-5-3-6-10-27)39(34,35)28-11-7-4-8-12-28/h3-22,29H,1-2H3/b22-15+/t29-/m1/s1
InChIKeyAGISQPYQOJTZFH-LQSCNRDHSA-N
MW566.67 g/mol
LogP6.07
Rot. Bonds10

About 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene

1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene (PubChem CID 101401560) has the molecular formula C30H27FO6S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
PubChem CID101401560
Molecular FormulaC30H27FO6S2
Molecular Weight566.67 g/mol
Exact Mass566.12
IUPAC Name1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
SMILESCOc1ccc(/C=C/[C@H](c2ccc(OC)cc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27FO6S2/c1-36-25-18-13-23(14-19-25)15-22-29(24-16-20-26(37-2)21-17-24)30(31,38(32,33)27-9-5-3-6-10-27)39(34,35)28-11-7-4-8-12-28/h3-22,29H,1-2H3/b22-15+/t29-/m1/s1
InChIKeyAGISQPYQOJTZFH-LQSCNRDHSA-N
XLogP6.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
3-[(4-fluorophenyl)sulfanyl]-6-methoxy-2-(4-methoxyphenyl)-1H-1-benzothiophen-1-one
CID 5918921
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
1,2-Difluoro-3-(4-methoxy-3-methylphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394204
2-Fluoro-1-methoxy-4-[2-[4-(methylsulfonyl)phenyl]phenyl]benzene
CID 10546170
1-Methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864410
3-(4-Methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
CID 18324979
1-Methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylbut-1-enyl)benzene
CID 49864409
1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864411

Frequently Asked Questions

What is the IUPAC name of 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene?
The IUPAC name of 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene (CID 101401560) is 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene?
The canonical SMILES for 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene is COc1ccc(/C=C/[C@H](c2ccc(OC)cc2)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene?
The InChIKey is AGISQPYQOJTZFH-LQSCNRDHSA-N. The full InChI is InChI=1S/C30H27FO6S2/c1-36-25-18-13-23(14-19-25)15-22-29(24-16-20-26(37-2)21-17-24)30(31,38(32,33)27-9-5-3-6-10-27)39(34,35)28-11-7-4-8-12-28/h3-22,29H,1-2H3/b22-15+/t29-/m1/s1.
What are the key properties of 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene?
1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene has a molecular weight of 566.67 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene is sourced from PubChem (CID 101401560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).