[(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate

C28H32F2O6S — CID 163359673

IUPAC[(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCCOC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C28H32F2O6S/c29-28(30)18-16-23(17-19-28)26(31)35-20-9-13-24(36-27(32)22-10-3-1-4-11-22)12-7-8-21-37(33,34)25-14-5-2-6-15-25/h1-8,10-11,14-15,23-24H,9,12-13,16-21H2/b8-7+
InChIKeyWQHHEXJKXSHCDN-BQYQJAHWSA-N
MW534.62 g/mol
LogP5.78
Rot. Bonds12

About [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate

[(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate (PubChem CID 163359673) has the molecular formula C28H32F2O6S and a molecular weight of 534.62 g/mol. Its IUPAC name is [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate.

Molecular Properties

Compound Name[(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate
PubChem CID163359673
Molecular FormulaC28H32F2O6S
Molecular Weight534.62 g/mol
Exact Mass534.19
IUPAC Name[(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCCOC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C28H32F2O6S/c29-28(30)18-16-23(17-19-28)26(31)35-20-9-13-24(36-27(32)22-10-3-1-4-11-22)12-7-8-21-37(33,34)25-14-5-2-6-15-25/h1-8,10-11,14-15,23-24H,9,12-13,16-21H2/b8-7+
InChIKeyWQHHEXJKXSHCDN-BQYQJAHWSA-N
XLogP5.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
US9771320, Example 70
CID 118220708
US9771320, Example 99
CID 122677024
Methyl 4-((phenylsulfonyl)methyl)benzoate
CID 364981
Methyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 958564
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Methyl 4-(2-(phenylsulfonyl)vinyl)benzoate
CID 5388094
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
(2-Fluorophenyl)methyl 4-methylsulfonylbenzoate
CID 2467717

Frequently Asked Questions

What is the IUPAC name of [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate?
The IUPAC name of [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate (CID 163359673) is [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate.
What is the SMILES notation for [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate?
The canonical SMILES for [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCCOC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate?
The InChIKey is WQHHEXJKXSHCDN-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H32F2O6S/c29-28(30)18-16-23(17-19-28)26(31)35-20-9-13-24(36-27(32)22-10-3-1-4-11-22)12-7-8-21-37(33,34)25-14-5-2-6-15-25/h1-8,10-11,14-15,23-24H,9,12-13,16-21H2/b8-7+.
What are the key properties of [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate?
[(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate has a molecular weight of 534.62 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-(benzenesulfonyl)-1-(4,4-difluorocyclohexanecarbonyl)oxyoct-6-en-4-yl] benzoate is sourced from PubChem (CID 163359673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).