[(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate

C26H26O4S — CID 10410674

IUPAC[(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26O4S/c1-21(27)30-25(19-17-22-11-5-2-6-12-22)26(20-18-23-13-7-3-8-14-23)31(28,29)24-15-9-4-10-16-24/h2-17,19,25-26H,18,20H2,1H3/b19-17+
InChIKeyVEYZKGXHSSQLAN-HTXNQAPBSA-N
MW434.56 g/mol
LogP5.11
Rot. Bonds9

About [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate

[(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate (PubChem CID 10410674) has the molecular formula C26H26O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate
PubChem CID10410674
Molecular FormulaC26H26O4S
Molecular Weight434.56 g/mol
Exact Mass434.16
IUPAC Name[(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26O4S/c1-21(27)30-25(19-17-22-11-5-2-6-12-22)26(20-18-23-13-7-3-8-14-23)31(28,29)24-15-9-4-10-16-24/h2-17,19,25-26H,18,20H2,1H3/b19-17+
InChIKeyVEYZKGXHSSQLAN-HTXNQAPBSA-N
XLogP5.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
Benzyl 2-(benzenesulfonylmethyl)prop-2-enoate
CID 138971099

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate?
The IUPAC name of [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate (CID 10410674) is [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate.
What is the SMILES notation for [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate?
The canonical SMILES for [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate is CC(=O)OC(/C=C/c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate?
The InChIKey is VEYZKGXHSSQLAN-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H26O4S/c1-21(27)30-25(19-17-22-11-5-2-6-12-22)26(20-18-23-13-7-3-8-14-23)31(28,29)24-15-9-4-10-16-24/h2-17,19,25-26H,18,20H2,1H3/b19-17+.
What are the key properties of [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate?
[(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate has a molecular weight of 434.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate is sourced from PubChem (CID 10410674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).