[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate

C25H24O6S2 — CID 11488593

IUPAC[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C(C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24O6S2/c1-20(26)31-24(19-18-21-12-6-3-7-13-21)25(2,32(27,28)22-14-8-4-9-15-22)33(29,30)23-16-10-5-11-17-23/h3-19,24H,1-2H3/b19-18+/t24-/m1/s1
InChIKeyTUDCMROTDRVIMD-QIDLBESASA-N
MW484.60 g/mol
LogP4.30
Rot. Bonds8

About [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate

[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate (PubChem CID 11488593) has the molecular formula C25H24O6S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
PubChem CID11488593
Molecular FormulaC25H24O6S2
Molecular Weight484.60 g/mol
Exact Mass484.10
IUPAC Name[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C(C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24O6S2/c1-20(26)31-24(19-18-21-12-6-3-7-13-21)25(2,32(27,28)22-14-8-4-9-15-22)33(29,30)23-16-10-5-11-17-23/h3-19,24H,1-2H3/b19-18+/t24-/m1/s1
InChIKeyTUDCMROTDRVIMD-QIDLBESASA-N
XLogP4.30
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
CID 167189015
[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
CID 101235920
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329
[(E,1S)-1-[[(E,1S)-1-acetyloxy-3-phenylprop-2-enyl]-methoxyphosphoryl]-3-phenylprop-2-enyl] acetate
CID 15447341
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
[1-(dimethylamino)-3-phenylprop-2-enyl] 2-methylprop-2-enoate
CID 57228939
[(E)-4,4-bis(benzenesulfonyl)pent-1-enyl]benzene
CID 11015444

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate?
The IUPAC name of [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate (CID 11488593) is [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate?
The canonical SMILES for [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate is CC(=O)O[C@H](/C=C/c1ccccc1)C(C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate?
The InChIKey is TUDCMROTDRVIMD-QIDLBESASA-N. The full InChI is InChI=1S/C25H24O6S2/c1-20(26)31-24(19-18-21-12-6-3-7-13-21)25(2,32(27,28)22-14-8-4-9-15-22)33(29,30)23-16-10-5-11-17-23/h3-19,24H,1-2H3/b19-18+/t24-/m1/s1.
What are the key properties of [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate?
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate has a molecular weight of 484.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate is sourced from PubChem (CID 11488593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).