1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone

C34H32O8S2 — CID 11239076

IUPAC1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone
SMILESC=C(COc1ccc(C(C)=O)cc1CS(=O)(=O)c1ccccc1)COc1ccc(C(C)=O)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H32O8S2/c1-24(20-41-33-16-14-27(25(2)35)18-29(33)22-43(37,38)31-10-6-4-7-11-31)21-42-34-17-15-28(26(3)36)19-30(34)23-44(39,40)32-12-8-5-9-13-32/h4-19H,1,20-23H2,2-3H3
InChIKeyYJBBHTQWKREZCP-UHFFFAOYSA-N
MW632.76 g/mol
LogP6.05
Rot. Bonds14

About 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone

1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone (PubChem CID 11239076) has the molecular formula C34H32O8S2 and a molecular weight of 632.76 g/mol. Its IUPAC name is 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone
PubChem CID11239076
Molecular FormulaC34H32O8S2
Molecular Weight632.76 g/mol
Exact Mass632.15
IUPAC Name1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone
SMILESC=C(COc1ccc(C(C)=O)cc1CS(=O)(=O)c1ccccc1)COc1ccc(C(C)=O)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H32O8S2/c1-24(20-41-33-16-14-27(25(2)35)18-29(33)22-43(37,38)31-10-6-4-7-11-31)21-42-34-17-15-28(26(3)36)19-30(34)23-44(39,40)32-12-8-5-9-13-32/h4-19H,1,20-23H2,2-3H3
InChIKeyYJBBHTQWKREZCP-UHFFFAOYSA-N
XLogP6.05
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate
CID 57218659
1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
CID 64642742
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone
CID 122159287
1-[3-[(4-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584649
1-[3-[(3-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584672
1-[4-(2-phenoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849540
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
1-[4-(2-phenoxyethoxy)-3-propylphenyl]ethanone
CID 126558424
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
2-[5-acetyl-2-(2-phenylethyl)phenoxy]acetic acid
CID 70244775

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone (CID 11239076) is 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone is C=C(COc1ccc(C(C)=O)cc1CS(=O)(=O)c1ccccc1)COc1ccc(C(C)=O)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone?
The InChIKey is YJBBHTQWKREZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O8S2/c1-24(20-41-33-16-14-27(25(2)35)18-29(33)22-43(37,38)31-10-6-4-7-11-31)21-42-34-17-15-28(26(3)36)19-30(34)23-44(39,40)32-12-8-5-9-13-32/h4-19H,1,20-23H2,2-3H3.
What are the key properties of 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone?
1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone has a molecular weight of 632.76 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 11239076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).